Data Records

Any input record that is not recognized as command is considered to be a data record. In a data record, all character data must be specified in single quotes, e. g. 'Character Data', so that it can be read using unformatted FORTRAN reads. Any unquoted entry is taken to be the begining of a new command or data record. In the case of a data record, the unquoted character string is the label for the data record. The pound symbol '#' is the begining of a comment and all characters after the '#' symbol are ignored.

Definition of data records

A B C D E F G H I J K L M N O P Q R S T U V W X Y Z


AltEqGeom

This data record gives an alternative equilibrium geometry used when generating new geometries using normal modes with the GeomNormMode or GeomNormModeN commands or when analyzing geometries in terms of normal modes using the FindQ command

Data record format

For i = 1 to NAtom

  1. vec(1:3, i)

Data record variables

vec(1:3, i)
real, vector of the cartesian coordinates of atom i in Angstroms
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AsyPol

This data record contains the information needed to construct the asymptotic part of the VCP potential.

Data record format

  1. SwitchD
  2. nterm
  3. For iterm = 1 to nterm
    1. itcen
    2. if itcen equal to 0 then read
      pcen(1:3, iterm)
    3. ittyp
    4. if ittyp equal to 1 then read
      apolsph(iterm)
    5. if ittyp equal to 2 then read
      apol(1, 1, iterm), apol(2, 2, iterm), apol(3, 3, iterm), apol(1, 2, iterm), apol(1, 3, iterm), apol(2, 3, iterm)
  4. icrtyp
  5. if icrtyp equal to 2 then read
    rmatch
  6. if icrtyp not equal to 2 then read
    ilntyp
  7. if icrtyp not equal to 2 and ilntyp < 0 then read
    xln(1:3)

Data record variables

SwitchD
real, distance (in Angstroms) which describes the range of the switching functions used to connect the short-range correlation and the long range polarization potential. A typical value is 0.15 Angs.
nterm
integer, number of distributed polarization centers which are used to describe the distributed polarization potential.
itcen
integer, flag for the type of polarization center
  • = 0, then explicitly read in the location of the center
  • = 1, through the number of atoms in the molecule, then use atom itcen for the polarization center.
pcen(1:3, iterm)
real, (x,y,z) of this polarization center in Angstroms.
ittyp
integer, flag for type of polarization center
  • = 1, for only spherically symmetrical polarizability so that xx=yy=zz and xy=xz=yz=0 only the xx term is read in.
  • = 2, read in all 6 terms, xx, yy, zz, xy, xz, yz. A common case is if the a0 and a2 terms are known then the potential has the form
                           a        a
                            0        2
              V   (R) = - ----  -  ----  P (cos theta)
               pol           4        4   2
                           2R       2R
    
    where
                              2
              P (u) = (1/2)(3u  - 1)
               2
    
    In this case
              a  = a   = (a  - (1/2)a )  and a   = (a  + a )
               xx   yy     0         2        zz     0    2
    
    with the other terms being zero.
apolsph(iterm)
real, polarizability (in atomic units) for the case of an isotropic polarizability tensor.
apol(i, j, iterm)
real, elements of the polarizability tensor (in atomic units)
icrtyp
integer, flag to indicate how to obtain the matching radius from the from the behavior of the correlation and polarization potentials on either a ray from the center of expansion or from the behavior of the l = 0 component of the corresponding potentials.
  • = 0, use second crossing coming in form the asymptotic region.
  • = 1, use first crossing coming in from the asymptotic region.
  • = 2, read in a fixed matching r.
  • = 3, use second crossing or nearest relative approach (i. e. switch when Vpol/>Vcorr is closest to 1.0)
  • = 4, use first crossing or nearest relative approach.
rmatch
real, fixed matching r in atomic units.
ilntyp
integer, type of matching line which is searched to find the crossing points.
  • = 0 use the l=0 partial wave.
  • = 1-natom use the line from the origin passing through one of the atomic centers.
  • = -1 use a line from the origin passing through an inputed point.
xln(1:3)
real, location of the point (in Angstroms) through which the search line passes. This vector is read in only if ilntyp = -1.
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CnvgKMat

This data record contains a real number that is used in the convergence criterion for the Pade correction of the matrix element in the ScatStab. The calculation is deemed to have converged when the root-mean-square difference of the matrix elements divided by the maximum matrix element is less than the number found in the CnvgKMat data record. Default value is 1.0e-6.

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CnvOrbSel

This record specifies which orbitals to use from the Quantum Chemistry program, the form is specific to the program being used.

In G03Cnv and MoldenCnv there is a single read of the form

nmos, nmoe
or
-nmor, (nmos(i), nmoe(i), i = 1, nmor)

nmos is the start of a series of orbitals to use and nmoe is the corresponding end of a sequence. if the first number is negative then a series of such numbers are read in. This option can also be used to reorder the orbitals. This reordering is sometime required when a set of degenerate core orbitals are ordered such that groups of orbitals that are degnerate by symmetry (e. g. pi-x and pi-y orbitals) are not contiguous as is required in the RotOrb. This is an optional data record.

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CroByPartialWave

If this record is present then when the GetCro is run the cross section will be computed for each partial wave, with partial waves with the same value of l being summed together.

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DipOpForm

This data record contains the information needed to construct the correct dipole matrix elements. This data record is usually created using the command GenFormPhIon although it can be constructed by hand.

Data record format

  1. NumOrbFrm
  2. OrbDegn(1:NumOrbFrm)
  3. SymCont, SymTotal, SymInit
  4. NumRec
  5. For i = 1 to NumRec
    1. ContComp(i), iOrbSelgrp(i), iOrbSelcomp(i), CoefOrbSel(i)

Data record variables

NumOrbFrm
integer, number of bound orbital groups used to define the potential and dipole matrix elements.
OrbDegn(1:NumOrbFrm)
integer vector, spatial degeneracy of each orbital group.
SymCont
integer, IR of the continuum orbital
SymTotal
integer, IR of the total scattering state.
SymInit
integer, IR of the initial state.
NumRec
integer, number of formulas needed to define the dipole matrix element.
ContComp(i)
integer, component of the IR of the continuum orbital used in this formula.
OrbSelgrp(i)
integer, the orbital group of bound orbital in this formula.
OrbSelcomp(i)
integer, the component of the orbital group OrbSelgrp to use in this formula.
CoefOrbSel(i)
real number, the coefficient for this formula.
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DirProdOvlp

This data record contains the matrix that transforms the direct product FUNCTION into the symmetrized functions. This record is usually created automatically by the command GenFormPhIon using the program MatEle.

Data record format

  1. SymCont, SymTarg, SymTotal
  2. nrdimCont, nrdimTarg, nrdimTotal
  3. ProdOvlp(1:nrdimCont,1:nrdimTarg,1:nrdimTotal)

Data record variables

SymCont
integer, IR of the continuum orbital.
SymTotal
integer, IR of the total scattering state.
SymTarg
integer, IR of the target state.
nrdimCont
integer, dimensionality of the IR of the continuum orbital.
nrdimTarg
integer, dimensionality of the IR of the target state.
nrdimTotal
integer, dimensionality of the total state.
ProdOvlp(i,j,k)
real number, overlap of the direct product state constructed from the ith component of the continuum orbital and the jth component of the target state with the kth component of the total scattering state.
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DPotEng

This data record contains the energy at which to compute the local potential. The local potential is energy dependent because of the energy dependence of the model exchange potentials used. This data record has the same format as the data record ScatEng.

Data record format

  1. Energy

Data record variables

Energy
electron (or photoelectron) kinetic energy in eV at which to compute the local exchange potential
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DPotL

This data record contains an integer that specifies the value of l that is used in selecting the partial waves when an atom is being considered using the DPot program. When studying a atoms, DPot requires that the atom be at the origin. The default value is the value of l found in the lowest partial wave of the symmetry being considered.

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DPotM

This data record contains an integer that specifies the value of m that is used in selecting the partial waves when a linear molecule or an atom is being considered using the DPot program. When studying a linear molecule, DPot requires that the molecular axis coincide with the z axis. The default value is the value of m found in the lowest partial wave of the symmetry being considered.

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ECenter

This record contains three real numbers in a single read

x, y, z

which give the center for the single-center expansion in units of Angstroms. ECenter is optional for those program which use it. The default value is (0.0, 0.0, 0.0)

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EMax

This record contains a real number that specifies the maximum value of the electron kinetic energy (in eV) that will be used in the calculations. This is used by GenGrid to control the step size in the asymptotic part of the radial grid.

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EngForm

This data record contains the expression for the interaction potential, in term of J and K operators. This record can be created automatically by the command GenFormPhIon using the program MatEle.

Data record format

There are four formats for reading in the formulas:

  1. For iPotFrmType = 0, no orhtogonality constraints are imposed and the potential is assumed to have the form 2J-K for each occupied orbital (2J for positron scattering). The record has the format:
    1. iChrgMolec, iPotFrmType

  2. For iPotFrmType = 1, no orthogonality constraints are imposed and the potential is assumed to have only diagional terms, i. e. the J and K operators only involve one bound orbital. The record has the format:
    1. iChrgMolec, iPotFrmType
    2. NumOrbFrm
    3. For i = 1 to NumOrbFrm read:
      1. OrbOccFrm(i), CoefK(i)

  3. For iPotFrmType = 2, individual orhtogonality constraints are read in, and the potential is assumed to have only diagional terms, i. e. the J and K operators only involve one bound orbital. The record has the format:
    1. iChrgMolec, iPotFrmType
    2. NumOrbFrm
    3. For i = 1 to NumOrbFrm read:
      1. OrbOccFrm(i), CoefK(i), iOrthOrb(i)

  4. For iPotFrmType = 3, the continuum orbital is forced to be orthogonal to all of the bound orbitals. The record has the format:
    1. iChrgMolec, iPotFrmType
    2. NumOrbFrm
    3. OrbDegn(1:NumOrbFrm)
    4. SymCont, SymTotal
    5. OrbOccFrm(1:NumOrbFrm)
    6. NCoefKInt
    7. CoefKInt(1:NCoefKInt)

Data record variables

iChrgMolec
integer, charge on the target (1 for a positive charge of 1).
iPotFrmType
integer, potential formula type. This integer can have the values of 0 through 3.
NumOrbFrm
integer, number of bound orbital groups used to define the potential.
OrbDegn(1:NumOrbFrm)
integer vector, spatial degeneracy of each orbital group.
SymCont
integer, IR of the continuum orbital.
SymTotal
integer, IR of the total scattering state.
OrbOccFrm(i)
real, orbital occupancy of each orbital group of the target state. This number is used to determine the appropriate coefficient for the J operators.
NCoefKInt
integer, number of K type operators.
CoefK(i)
real, coefficient in front of the K operators constructed from the orbitals of a particular orbital group.
iOrthOrb(i)
integer, flag for orthogonalization:

CoefKInt(1:NCoefKInt)

PotFrm data type, formula for each K operator.
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EpsAsym

This data record contains parameters which determine where the asymptotic potential is truncated in the scattering calculations in ScatStab. if this record is not present, then the program takes iAsymCond = 1 and EpsAsym = CnvgKMat/10.0.

Data record format

  1. iAsymCond, EpsAsym

Data record variables

iAsymCond
integer, that controls the interpretation of the value of EpsAsym
  • if iAsymCond = 1 then STOP when |V|/E < EpsAsym
  • if iAsymCond = 2 then STOP when |V| < EpsAsym. In this case EpsAsym has units of eV
  • if iAsymCond = 3 then STOP at r = EpsAsym. In this case EpsAsym has units of Angstroms
EpsAsym
real, parameter that controls the limits fo the asymptotic radial integration.
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EpsIntError

This data record contains a parameter which gives an estimate of the accuracy of the numerical integrals computed in ScatStab. Default value is 1.0e-8.

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ExpOrbSel

This data record defines a range of orbitals groups that ExpOrb should expand.

Data record format

  1. mofr, moto

Data record variables

mofr
integer, first orbital group to expand
moto
integer, last orbital group to expand
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FegeEng

This data record contains a single real number that is the value of the energy parameter (in eV) needed to compute the fege potential. It is usually taken to be the ionization potential of the molecule. Naturally, this data record is only needed if the fege potential is being used.

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FegeScale

This data record contains a single real number that is used to scale the local exchange potential. This can be used to curcumvent singularities in the interative procedure. Default value is 1.0.

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FixCharge

This data record specifies which nuclear centers should have their charge adjusted either for the purpose of computing the potenital or for the purpose of changing the symmetry used in the calculation. Chaging the charge for the potential calculation could be used when the quantum chemistry calculation is an equivalent core calculation for a core ionization problem.

Data record format

  1. ChgCenter, ChgCharge, ChgType
  2. [ChgCenter, ChgCharge, ChgType .......(repeat as many times as needed)]

Data record variables

ChgCenter
integer, which nuclear center needs to be adjusted
ChgCharge
integer, the new value of the charge
ChgType
character (LEN = 3), 'sym' to change charge for the symmetry determination, 'pot' to change the charge used in the potential calculation
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FreqToler

This data record contains the tolernace use to determine if vibrational frequency eigenvalues are degenerate (in units of cm-1). Used in the SymNormMode command. Default value is 1.0e-4.

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GridFac

This data record contains a single positive integer that controls the grid density. This can be used to systematically check the convergence of the grid. This is an optional data record. The default value is 1.

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GrnType

This data record contains a single integer that controls the type of Green function that is used.

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HFacGauss

This data record a real number that is used to generate the radial grid. The higher the value the more dense the grid will be around the nuclei. The default value is 10.0.

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HFacWave

This data record a real number that is used to generate the radial grid. The higher the value the more dense the grid will between the nuclei and at larger R. The default value is 10.0.

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HFacWaveAsym

This data record a real number that is used to generate the radial grid in the asymptotic region, i. e. for r beyond RMax. The higher the value the more dense the grid will between the nuclei and at larger R. The default value is the value of HFacWave used to generate the grid. The default value for HFacWave is 10.0.

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InitSpinDeg

This data record contains an interger that is the spin degeneracy of the initial state.

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InitSym

This data record contains a character string (LEN = 5) that indicates the IR of the initial state.

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IPot

This data record contains a real number that is the ionization potential (in eV) of the molecule.

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IterMax

This data record contains an integer that is the maximum number of iterations that will be attempted to converge the variational corrections to static-exchange matrix elements in ScatStab. If IterMax < 0 then only use the local potential.

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Label

Character string used in the output to file PlotData

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LMax

This is a single integer which is the maximum l to be used for wave functions.

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LMaxA

This optional record contains an integer that specifies the truncation of the partial wave expansion at large r. Thus outside the nuclei, the partial wave expansion goes up to at least the value of LMaxA. Default value is (RAMax+2 Angs)*sqrt(2*Max(EMax, 27.2 eV)) converted into atomic units, where RAMax is the maximum distance of an atom from the center of expansion.

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LMaxEx

This data record contains an integer that is the maximum l used in the expansion of 1/r_12 in the exchange terms in ScatStab. If the value of the maximum is set to -1, then all possible terms are retained, i. e. 2*LMax. Default value is -1, which inclludes all exchange terms.

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LMaxHomo

This record contains an integer that specifies the truncation of the partial wave expansion in the homogeneous solution of the static potential scattering. The default value is MAX(LMaxA, LMax/2)

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LMaxI

This record contains an integer that is the effective maximum l used in numerical integrations. This variable controls the number of grid points used in the angular integrations. It is usually taken to be at least twice the value of LMax. Default value is 2 times LMax.

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LMaxK

This is a single integer which is the maximum l used in the asymptotic expansion of the homogeneous solution. Default value is LMaxA.

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LogLogInterp

If this data record is present then the total cross section program will interpolate the partial cross sections and energies in a given symmetry using log-log interpolation. If this record is not present, then the interpolation is linear-linear.

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MaxStep

This record contains a real number that controls the maximum step size in the inner region when the AsyPol data record is present. Default value is 0.02.

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MinExpFac

This record contains a real number such that the effective exponent on each center will be at least equal to Z*Z*MinExpFac. The default value is 300.

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MFDCSInp

This record contains input needed to define the molecular frame DCS calculation

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MMax

This record contains an integer which is the maximum value of m to use in expanded functions about each unique axis for high partial waves. A default value is MMax = 3. A value of -1 leads to no m truncation.

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MMaxAbFlag

This record contains an integer that controls how the m values for the abelian subgroup are chosen. MMAxAbFlag = 1 to include all m values. MMaxAbFlag = 2 to use MMax to constrain the m values for the abelian subgroup.

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NAng

This record defines the number of angles that a differential cross section is computed at. Default value is 181 for scattering calculations.

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NAsymLRange

This record defines the range of the functions on the left of the variational expression that should be computed. The default value is to use the full range up to NAsymL.

Data record format

  1. NAsymLF, NAsymLL

Data record variables

NAsymLF
integer, first solution computed
NAsymLL
integer, last solution computed
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NECenter

This record contains an integer that indicates the nucleus at which the single center expansion should occur. NECenter is optional for those program which use it. The default expansion point is (0.0, 0.0, 0.0).

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NIntReg

This record contains an integer that is the number regions the radial grid is divided into for integration. In the usual scattering program the boundaries of these regions are where the solutions are stabilized. In the piecewise diabatic calculations these regions are the diabatic regions. In general, more regions are better, although the calculations become slower. Default value is 40 for scattering calculations.

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NoExchange

If this data record is present, then no exchange potentials will be included in the scattering potential.

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OrbOcc

This data record contains an integer vector of the orbital group occupations of the target state.

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OrbOccInit

This data record contains an integer vector of the orbital group occupations of the initial state.

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OrientAverage

This data record contains an integer flag (=0 for false /=0 for true) that determines if an average over the azimuthal angle should be performmed in the fixed-in-space differential cross section calculation. The default value is 0 for not performing the average.

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OrientNSymPhi

This data record contains a real number that gives the angle in degrees of a reflection plane of symmetry containing the z axis that should be used as the zero of the azimuthal angles in the molecular frame. The default value is 0.0, i.e. use the same refrence frame as the matrix elements.

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Orthog

This data record contains an integer vector that specifies for each orbital group if the continuum should be constrained to be orthogonal to that group (=1) or not (=0). For PhIonPlaneWv calculations, the absence of this record indicates the no orthogonalization should be performmed. When this record is present then orthogonalization is performmed with respect to all orbitals. With integers persent, then this record controls orthogonalization as in a regular photoionization calculation.

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PCutM

This record contains a real number that is used to determine the value of m to use about each unique axis with high partial wave expansions. The maximum m is limited by the value of MMax. The default value is 1.0e-8.

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PCutRd

This record contains a real number that is used to determine at what value of r each radial grid is truncated. The default value is 1.0e-8. Smaller values will cause the grids for each l to be extended further into the asymptotic region and towards the origin.

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PlaneWvCharge

This record contains an integer the determines the charge on the molecule used in the CalcInt command with function type PlaneWv or in a PhIonPlaneWv command. The default value is zero corresponding to plane waves. A value of 1 would be to use Coulomb waves with a +1 charge on the molecule.

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PlotDataGrid

This record controls the density of the radial grid that is put into the PlotData grid. If this record is present, then the full grid will be plotted, otherwise the grid is sampled at a subset of the available points.

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PosFile

This is a string containing the name of the file for Gibson's positron polarization potential. The default name is vpol.dat.

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PolSel

This data optional record contains a single interger that selects which polarization directions of linearly polarized light are included in the photoionization calculation. Use 0 for including all direction (default value) and 1 for x, 2, for y, and 3 for z.

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PosFitL

This is a single integer which is the maximum l used in the fitting of Gibson's positron polarization potential.

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PosGridTol

This is a real number specifying the tolerance to be used in order to distinguish different coordinates when reading Gibson's positron polarization potential data. The default value is 1.0e-06

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PosPlot

This record is used to plot the fitted Gibson's positron polarization potential. The plots data are dumped to the file posplot.dat

Data record format

  1. nplots
  2. For i = 1 to nplots
    1. theta(i), phi(i)

Data record variables

nplots
integer, number of plots requested.
theta(i)
real, value of the angle Theta for the direction to plot along (degrees)
phi(i)
real, value of the angle Phi for the direction to plot along (degrees)
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PrintFlag

This data record contains a single integer that controls the amount of output that is sent to the standard output. Set equal to zero for minimal print and set > 0 for additional information. Default value is 0.

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ResSearchEng

This record contains the range of energies in the complex plane that are examined in the search for poles of the S matrix in the command ResSearch. These poles then correspond to scattering resonances.

Data record format

  1. nengrb
  2. For i = 1 to ABS(nengrb)
    1. engrb(i), estprb(i)
  3. engrb(ABS(nengrb)+1), eendzi, estpzi

Data record variables

nengrb
integer, number of energy regions to search in. if negative then use a geometric progression for real parts of the energies in each region.
engrb(i)
real, starting energy (in eV) for the i'th region.
estprb(i)
real, energy step size (in eV) for the i'th region.
engrb(ABS(nengrb)+1)
real, ending energy (in eV) in the last region.
eendzi
real, maximum value of the imaginary part (in eV) to search. The search then goes over imaginary parts ranging from 0 to eendzi.
estpzi
real, step size (in eV) for the imaginary part of the energy in the search grid.
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ResSearchType

This record contains an integer that controls the resonance search. The default value is 0.

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RMax

This record contains a real number specifing the maximum value of r (in Angstroms) in the radial grid. The default value is determined by RMaxEps

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RMaxEps

This record contains a real number that is used to determine RMax. RMax is chosen so that MAXVAL(ABS(Orb(RMax, Theta, Phi)*RMax**2)) < RMaxEps. Default value is 1.0e-6.

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RotateForm

This optional record contains the specification of a series of rotations and translations to perform on the molecular geometry. The translations is performed before the rotation.

Data record format

  1. NumRot, (IAxis(i), RotAngle(i), i = 1, NumRot)
  2. (Translate(i), i = 1, 3)

Data record variables

NumRot
an integer that specifies the number of rotations to perform.
IAxis(i)
an integer that specifies the axis for a rotation, 1 for x axis, 2 for y axis, and 3 for z axis.
RotAngle(i)
a real number that specifies the angle of rotation (in degrees) to perform about the axis specified by IAxis(i).
Translate(i)
real numbers that specify a translation of the molecule (in Angstroms).

The translation is performed first, then the rotations are performed in the order given.

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RotateFormIdy

This optional record contains the specification of a series of rotations and translations to perform on the molecular geometry that is used in the transformation of dynamical coefficients in the cross section calculation.

Data record format

  1. NumRot, (IAxis(i), RotAngle(i), i = 1, NumRot)

Data record variables

NumRot
an integer that specifies the number of rotations to perform.
IAxis(i)
an integer that specifies the axis for a rotation, 1 for x axis, 2 for y axis, and 3 for z axis.
RotAngle(i)
a real number that specifies the angle of rotation (in degrees) to perform about the axis specified by IAxis(i).
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RungeKuttaFac

This data record contains the number of RungeKutta intervals between each grid point in the Radial integrations in ScatStab Default value is 4.

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ScatContSym

This data record contains a character string (LEN = 5) that indicates the IR of the continuum orbital.

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ScatEng

This data record contains the energies for a scattering calculation performed by ScatStab.

Data record format

  1. Energy-1 Energy-2 Energy-3 ...

Data record variables

Energy-n
a list of electron (or photoelectron) kinetic energy in eV for the scattering calculation.
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ScatEngN

This data record contains a sequence of energies for a scattering calculation performed by ScatStab with a fixed spacing.

Data record format

  1. Energy-Start Energy-Step Number-of-Energies

Data record variables

Energy-Start
First energy in the lis, in eV
Energy-Step
spacing between computed energies in eV
Number-of-Energies
number of energies computed including the first energy
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ScatSym

This data record contains a character string (LEN = 5) that indicates the IR of the total scattering state including both the target state and the continuum orbital.

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SpinDeg

This data record contains an interger that is the spin degeneracy of the total scattering state.

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SymToler

This data record the tolernace in the atomic position used to determine the symmetry operations. Used in the command GetBlms. Default value is 1.0e-05

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TargSpinDeg

This data record contains an interger that is the spin degeneracy of the target state.

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TargCompSel

This is an optional data record that contains an integer and is used in OrientCro. For a degenerate target state, the integer will indicate which component to include. The default is to sum all components.

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TargSym

This data record contains a character string (LEN = 5) that indicates the IR of the target state.

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TotalAsymp

This data record contains a real number which is the static polarizability of the molecule (in atomic units). If this data record is present, then the asymptotic polarization potential is forced to match this static polarizability in a scattering calculation. This record is usually created automatically by the command GetPot.

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VCorr

This data record contains a single character string that is the type of correlation potential. If the calculation does not use a correlation potential then this variable can either be not present on the data file or it can have the value of 'None'. Possible values are:

'None'
do not do correlation potential.
'PZ'
use the Perdew-Zunger correlation potential.
'PN'
use the Padial-Norcross correlation potential.
'BN'
use the Boronski-Nieminen correlation potential. This is a potential which was designed to reresent the correlation between a positron and the bound electrons of a molecule.
'POS-FIT'
use the Gibson's positron polarization potential by fitting a set of values computed on a cartesian grid.
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VibAveInp

This data record defines the input used in the vibrational averaging calculation with the command VibAve

Data record format

  1. NumXV
  2. XV(1:NumXV)
  3. XtoQDef, OmegaQDef
  4. XEIni, OmegaIni
  5. XEIon, OmegaIon
  6. Nv_Ini, Nv_Ion
  7. If Nv_Ini greater than 0 and Nv_Ion greater than 0 then
    1. v_Ini(1:Nv_Ini)
    2. v_Ion(1:Nv_Ion)
  8. X_n, X_f, X_l
  9. For i = 1 to NumXV
    1. FileNames(i), PhaseFix(i), NumRot(i),(IAxis(j, i), RotAngle(j, i), j = 1, NumRot(i))
  10. NFitStep
  11. If NFitStep greater than 0 then
    1. NTermFitExpr(1:NFitStep)
    2. For i = 1 to NTermFitExpr(NFitStep) then
      1. FitExpr(i)%nn, FitExpr(i)%nd
      2. For j = 1 to FitExpr(i)%nn then
        1. FitExpr(i)%n(j)%e, FitExpr(i)%n(j)%x1, FitExpr(i)%n(j)%vary
      3. For j = 1 to FitExpr(i)%nd then
        1. FitExpr(i)%d(j)%e, FitExpr(i)%d(j)%x1, FitExpr(i)%d(j)%vary
    3. For i = 1 to SUM(FitExpr(:)%nn)+SUM(FitExpr(:)%nd) then
      1. InitFitFactors(i)
    4. NFuncX1, NFuncEeV
  12. If NEngOut greater than 0 then read
    1. NEngOut, EngOutF, EngOutL
  13. Else if NEngOut less than 0 then read
    1. NEngOut, EngOutv(1:-NEngOut)
  14. Else if NEngOut is equal to 0 then read
    1. NEngOut
  15. InterpType, OrderX, OrderE, EpsNLFit

Data record variables

NumXV
integer, number of points at which the matrix elements have been computed
XV(1:NumXV)
real, input coordinates at which the matrix elements have been computed
XtoQDef
real, factor to multiply the input coordinate to obtain the defined normal mode Q such that Q(Def) = 1 corresponds to the classical turning point of the lowest vibrational state with frequency OmegaQDef
OmegaQDef
real, frequency used to define normal coordinates Q(Def) state in wavenumbers
XEIni
real, value of the input coordinate at the equilibrium of the initial state
OmegaIni
real, frequency of the initial state in wavenumbers
XEIon
real, value of the input coordinate at the equilibrium of the final (ion) state
OmegaIon
real, frequency of the final (ion) state in wavenumbers
Nv_Ini
integer, number of vibrational states to condsider in the electronic initial state
Nv_Ion
integer, number of vibrational states to condsider in the electronic final (ion) state
v_Ini(1:Nv_Ini)
integers, values of the vibrational quantum numbers (0, 1, 2, 3, ...) to condsider in the electronic initial state. v_Ini = 0 is for the ground state.
v_Ion(1:Nv_Ion)
integers, values of the vibrational quantum numbers (0, 1, 2, 3, ....) to condsider in the electronic final (ion) state. v_Ion = 0 is for the ground state.
X_n
real, number of values of the input coordinate at which the matrix elements will be interpolated. Note that if either Nv_Ini or Nv_Ion are less than zero, then only will be performed and the resulting cross secitons will be computed at the interpolated points. Otherwise this grid of points will be used for the integration over the vibration mode to obtain the vibrationally specific cross sections.
X_f
real, first value of the input coordinate for interpolation
X_l
real, last value of the input coordinate for interpolation
FileNames(i)
character string, file which contains the matrix elements at the point XV(i)
PhaseFix(i)
real, relative phase of the matrix elements coputed at the point XV(i)
NumRot(i)
integer, number of rotations to perform on the matrix elements. These are in the same format as in the RotateFormIdy data record.
IAxis(i)
an integer that specifies the axis for a rotation, 1 for x axis, 2 for y axis, and 3 for z axis.
RotAngle(i)
a real number that specifies the angle of rotation (in degrees) to perform about the axis specified by IAxis(i).
NFitStep
integer, number of steps in the non-linear global fitting procedure using a sum of rational fractions.
NTermFitExpr(1:NFitStep)
integers, number of rational fractions that will be included at each step
FitExpr(i)%nn
integer, number of terms in the numerator of the ith rational fraction
FitExpr(i)%nd
integer, number of terms in the denominator of the ith rational fraction
FitExpr(i)%n(j)%e
integer, value of the exponent on the energy of the jth term in the numerator of the ith rational fraction
FitExpr(i)%n(j)%x1
integer, value of the exponent on the coordinate of the jth term in the numerator of the ith rational fraction
FitExpr(i)%n(j)%vary
integer, the first fitting step at which to allow the jth term in the numerator of the ith rational fraction to vary, if equal to 0 then do not vary
FitExpr(i)%d(j)%e
integer, value of the exponent on the energy of the jth term in the denominator of the ith rational fraction
FitExpr(i)%d(j)%x1
integer, value of the exponent on the coordinate of the jth term in the denominator of the ith rational fraction
FitExpr(i)%d(j)%vary
integer, the first fitting step at which to allow the jth term in the denominator of the ith rational fraction to vary, if equal to 0 then do not vary
InitFitFactors(i)
complex, initial value of the nonlinear fitting parameters given in the order that the exponents have been previously given
NFuncX1
integer, in additional to the rational fractions, the nonlinear fit has a linear part constructed from direct product of polynomials in the coordinate and energy, this is the number of polynomial terms in the input coordinate
NFuncEeV
integer, number of energy polynomials in the linear part of the non-linear fit
NEngOut
integer, number of energies at which to interpolate the energy
EngOutF
real, eV, first energy in the computed list of energies
EngOutL
real , eV, last energy in the computed list of energies
EngOutv(1:-NEngOut)
real, eV, explicit list of energies
InterpType
integer, interpolation type for the final local interpolation
OrderX
integer, order of the polynomial to use for the coordinate direction, not used for splines
OrderE
integer, order of the polynomial or spline to use for the energy direction, not used for splines
EpsNLFit
real, cutoff used in the non-linear interpolation, if the root mean square relative error of a particular matrix element over the values of the coordinate and energy in the input is less than this value in after a step of the non-linear fit, then no further steps are considered. This can be made larger to suppress unpysical oscillations which can occur in the global fit when too many fitting parameters are included. Not used when there is no non-linear interpolation.
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VibAveNInp

This data record defines the input use in the vibrational averaging calculation for more than one dimension using the command VibAveN

Data record format

  1. DimModes, VibType
  2. NumXV(1:DimModes)
  3. (XV(1:NumXV(i), i), i = 1, DimModes)
  4. XtoQDef(1:DimModes,1:DimModes), OmegaQDef(1:DimModes)
  5. XEIni(1:DimModes), OmegaIni(1:DimModes)
  6. XEIon(1:DimModes), OmegaIon(1:DimModes)
  7. If VibType is equal to 2 then
    1. VMax_Ini(1:DimModes), VMax_Ion(1:DimModes)
  8. Nv_Ini_Out, Nv_Ion_Out
  9. If VibType is equal to 1 and Nv_Ini_Out greater than 0 and Nv_Ion_Out greater than 0 then
    1. v_Ini(1:DimModes,1:Nv_Ini_Out)
    2. v_Ion(1:DimModes,1:Nv_Ion_Out)
  10. If VibType is equal to 2 then
    1. MorsePot_Ini%n
    2. MorsePot_Ini%beta(1:DimModes)
    3. MorsePot_Ini%x0(1:DimModes)
    4. (MorsePot_Ini%c(i), MorsePot_Ini%p(1:DimModes,i), i = 1, MorsePot_Ini%n)
    5. MorsePot_Ion%n
    6. MorsePot_Ion%beta(1:MorsePot_Ion%n)
    7. MorsePot_Ion%x0(1:MorsePot_Ion%n)
    8. (MorsePot_Ion%c(i), MorsePot_Ion%p(1:DimModes,i), i = 1, MorsePot_Ion%n)
    9. (X_n_Vib(i), X_f_Vib(i), X_l_Vib(i), i = 1, DimModes), alpha
  11. NumXVTotal
  12. If NumXVTotal greater than 0
    1. indXV(1:DimModes,1:NumXVTotal)
    If NumXVTotal is read in as -1 then inside the program it is reset to NumXV(1)*...*NumXV(DimModes)
  13. X_nType
  14. If X_nType equal to 4 then read
    1. NXRays
    2. DirXRays(1:DimModes,1:NXRays)
  15. If X_nType equal to 5 then read
    1. NXRays
    2. (DirXOrigin(1:DimModes,k), DirXEnd(1:DimModes, k), X_n(k), k = 1, NXRays)
  16. If X_nType not equal to 5 and X_nType greater than 0 then read
    1. (X_n(i), X_f(i), X_l(i), i = 1, DimModes)
  17. If X_nType equal to 0 then read
    1. X_nTotal, XI_n(1:DimModes,1:X_nTotal)
  18. If NumXVTotal not equal to 0 then
  19. For i = 0 to NumXVTotal
    1. FileNames(i), PhaseFix(i), NumRot(i),(IAxis(j, i), RotAngle(j, i), j = 1, NumRot(i))
  20. If NFitStep equal to 0
    1. NFitStep
    If NFitStep not equal to 0
    1. NFitStep, NLIterMax, WeightsNLFlag, WeightsIdyFlag, WeightsEnergyFlag
  21. If NFitStep not equal to 0 then
    1. If WeightNLFlag is not equal to 0 then read
      1. WeightsNL(1:NumXVTotal)
    2. If WeightsIdyFlag is not equal to zero then read
      1. (WeightsIdyPoint(i), WeightsIdyVal(i), i = 1, WeightsIdyFlag)
    3. If WeightsEnergyFlag not equal to 0 then read
      1. (WeightsEnergyEVal(i), WeightsEnergyVal(i), i = 1, WeightsEnergyFlag)
  22. If NFitStep greater than 0 then read
    1. NTermFitExpr(1:NFitStep)
    2. For i = 1 to NTermFitExpr(NFitStep) read
      1. FitExpr(i)%nn, FitExpr(i)%nd
      2. For j = 1 to FitExpr(i)%nn then
        1. FitExpr(i)%n(j)%n, FitExpr(i)%n(j)%p, (FitExpr(i)%n(j)%c(k), FitExpr(i)%n(j)%e(k), FitExpr(i)%n(j)%x(1:DimModes,k), k = 1, FitExpr(i)%n(j)%n), FitExpr(i)%n(j)%vary
      3. For j = 1 to FitExpr(i)%nd then
        1. If FitExpr(i)%d(j)%vary is greater or equal to 0 then read
          1. FitExpr(i)%d(j)%n, FitExpr(i)%d(j)%p, (FitExpr(i)%d(j)%c(k), FitExpr(i)%d(j)%e(k), FitExpr(i)%d(j)%x(1:DimModes,k), k = 1, FitExpr(i)%d(j)%n), FitExpr(i)%d(j)%vary
          If FitExpr(i)%d(j)%vary is less than 0 then read
          1. FitExpr(i)%d(j)%n, FitExpr(i)%d(j)%p, (FitExpr(i)%d(j)%c(k), FitExpr(i)%d(j)%e(k), FitExpr(i)%d(j)%x(1:DimModes,k), k = 1, FitExpr(i)%d(j)%n), FitExpr(i)%d(j)%vary, FitExpr(i)%d(j)%fi, FitExpr(i)%d(j)%fj
    3. For i = 1 to SUM(FitExpr(:)%nd) then
      1. InitFitFactors(i)
    4. For i = 1 to NTermFitExpr(NFitStep) read
      1. For j = 1 to FitExpr(i)%nd read
        1. FitExpr(i)%d(j)%ref
    5. NFuncXTotal, NFuncEeV
    6. (IndNCoefFuncX(i), indPowFuncX(i), (indCoefFuncX(j, i), indFuncX(1:DimModes, j, i), j = 1, indNCoefFuncX(i)), i = 1, NFuncXTotal)
    7. EpsNLFit, Gamma
  23. If NumXVTotal not equal 0 then read
    1. If NEngOut greater than 0 then read
      1. NEngOut, EngOutF, EngOutL
    2. If NEngOut less than 0 then read
      1. NEngOut, EngOutv(1:-NEngOut)
    3. If NEngOut is equal to 0 then read
      1. NEngOut
    4. If InterpType greater than 0 but not equal to 5 then read
      1. InterpType, OrderXTotal, WeightsMax, InterpPower
    5. If InterpType is less than or equal to 0 or equalt to 5 then read
      1. InterpType
    6. If InterpType greater than 0 but not equal to 5 then read
      1. (IndNCoefOrderX(i), indPowOrderX(i),(indCoefOrderX(j, i), indOrderX(:, j, i), j = 1, indNCoefOrderX(i)), i = 1, OrderXTotal)
      2. If InterpType equal to 3 or 4 then read
        1. NSpRay, RayCut
        2. RayDir(1:DimModes, 1:NSpRay)

Data record variables

DimModes
interger, the number of vibrational modes
VibType
integer - indicates the treatment to use for the vibrational wave functions
NumXV(i)
integer, number of points in direction i that is needed to define where the matrix elements have been computed
XV(1:NumXV, i)
real, input coordinates used to define where the matrix elements have been computed
RedMass(i)
real, atomic mass units, reduced mass for normal mode i
XEIni(i)
real, value of the input coordinate X(i) at the origin of of the normal modes for the initial state
XtoQDef
real, transformation matrix T(iQ, iX) to multiply the input coordinate vector X to obtain the defining normal mode Q(Def) using Q = T*(X-Xe) such that Q_i = 1 corresponds to the classical turning point of the lowest vibrational state which in the harmonic approximation has frequency OmegaQDef(i)
OmegaQDef
real, harmonic frequency in wavenumbers, used to compute the Q(Def) normal mode coordinate system.
OmegaIni
real, harmonic frequency of the initial state in wavenumbers, for the anharmonic calculation this frequency is used to construct the basis set used in the vibrational calculation.
XEIon
real, value of the input coordinate at origin of the normal modes of the final (ion) state
OmegaIon
real, harmonic frequency of the final (ion) state in wavenumbers
VMax_Ini(i)
integer, the number of harmonic oscillator basis functions in mode i to use in the anharmonic calculation for the initial state vibrations. The full basis set is formed as a direct product basis set for harmonic oscillator functions in each normal mode.
VMax_Ion(i)
integer, the number of harmonic oscillator basis functions in mode i to use in the anharmonic calculation for the ion state vibrations.
Nv_Ini_Out
integer, number of vibrational states to compute for the electronic initial state, If Nv_Ini_Out = 0 then write out cross sections on the X_n grid. If Nv_Ini_Out = -1 then write out selected matrix elements on the X_n grid.
Nv_Ion_Out
integer, number of vibrational states to compute for the electronic final (ion) state. If Nv_Ini_Out = -1 then Nv_Ion_Out gives the number of matrix elements to write out from the list of largest magnitude matrix elements.
v_Ini(iMode,iState)
integers, values of the vibrational quantum numbers (0, 1, 2, 3, ...) to condsider in the electronic initial state. Here we use the harmonic approximation assuming separable motion so that the vibrational eigen state are products of one-dimensional harmonic oscillator functions. In this case state iState contains the quantum state v_Ini(iMode,iState) from mode iMode. A value of v_Ini = 0 implies a ground harmonic oscillator state.
v_Ion(1:Nv_Ion)
integer, ion state quantum numbers (0, 1, 2, 3, ...). This is the same as v_Ini for the electronic final (ion) state.
MorsePot_Ini%n
integer, the number of terms used to define the Morse expansion of the initial state potential. This expansion is in terms of the X coordinates. This expansion uses the form of the radial parts of Eq. (4) in Sankari et al., Chem. Phys. Lett. 380, 647 (2003).
MorsePot_Ini%beta(i)
real, exponent in the Morse function for mode i in the initial state
MorsePot_Ini%x0(i)
real, the expansion point of the Morse function for mode i in the initial state
MorsePot_Ini%c(i)
real, coefficient for the ith term in the expansion in the initial state
MorsePot_Ini%p(j, i)
integer, exponent for mode j in the ith term in the initial state
MorsePot_Ion%n
integer, the number of terms used to define the Morse expansion of the ion state potential.
MorsePot_Ion%beta(i)
real, exponent in the Morse function for mode i in the ion state
MorsePot_Ion%x0(i)
real, the expansion point of the Morse function for mode i in the ion state
MorsePot_Ion%c(i)
real, coefficient for the ith term in the expansion in the ion state
MorsePot_Ion%p(j, i)
integer, exponent for mode j in the ith term in the ion state
X_n_Vib(i)
integer, number of points to use in the ith direction in the vibrational calculation
X_f_Vib(i)
real, first point in the grid for the ith direction in the vibrational calculation
X_l_Vib(i)
real, last point in the grid for the ith direction in the vibrational calculation. Note that the range of the vibrational calculation must be larger than the range of coordinate used to compute the integrals using the variables X_n(i), X_f(i), and X_l(i).
alpha
real, with units that are the inverse of the units used to define X. This parameter is used to define a cutoff function that confines range of the harmonic oscillator functions to the range defined by X_f_Vib and X_l_Vib. The dependence on alpha is of the form exp(-alpha*(X-X_l_Vib))
NumXVTotal
integer, number of points where the dipole matrix elements have been computed, if NumXVTotal is equal to 0 the only do vibrational part of the calculation. If NumXVTotal is equal to -1 the use a direct product grid and the value of NumXVTotal in the program is set to NumXV(1)*...NumXV(DimModes).
indXV(i, j)
integer, the jth point where the matrix elements have been computed is defined as (XV(indXV(i, j), i), i = 1, DimModes)
X_nType
integer, indicates the type of grid
NXRays
integer, number of rays along which the values of the dipole matrix elements should be interpolated
DirXRays(:,j)
real, jth ray directiondirection from X = 0 used for interpolation
DirXOrigin(:,k)
real, starting point for an arbitrary line used for interpolation
DirXEnd(:,k)
real, ending point for arbitrary line used for interpolations
X_n(i)
real, number of values of the input coordinate for direction i at which the matrix elements will be interpolated. If rays are being used for interpolation, then this is for the ith ray.
X_f(i)
real, first value of the input coordinate for interpolation in direction or ray i
X_l
real, last value of the input coordinate for interpolation in direction or ray i
X_nTotal
integer, number of points at which to interpolate the matrix elements
XI_n(:,i)
real, explicit list of points at which to interpolate the matrix elements
FileNames(i)
character string, file which contains the matrix elements at the ith point in the list of NumXVTotal points
PhaseFix(i)
real, phase correction for the matrix elements computed at the ith point
NumRot(i)
integer, number of rotations to perform on the matrix elements. These are in the same format as in the RotateFormIdy data record.
IAxis(i)
an integer that specifies the axis for a rotation, 1 for x axis, 2 for y axis, and 3 for z axis.
RotAngle(i)
a real number that specifies the angle of rotation (in degrees) to perform about the axis specified by IAxis(i).
NFitStep
integer, number of steps in the non-linear global fitting procedure using a sum of rational fractions.
NLIterMax
integer, maximum number of iteration allowd in the nonlinear optimization
WeightsNLFlag
integer, flag to indicate that different weights for different points are needed
WeightsIdyFlag
integer, flag to indicate the number of matrix elements that get weights other than 1.0
WeightsEnergyFlag
integer, Flag to indicate number of energies that get weights other than 1.0
WeightsNL(i)
real, weight to give to the matrix elements at the ith point
WeightsIdyPoint(i)
integer, indicates which matrix elements should have a weight other than 1.0
WeightsIdyVal(i)
real, value of the weight for the WeightsIdyPoint(i)th matrix element
WeightsEnergyFlag
integer, number of weights that should have weights other than 1.0
WeightsEnergyEVal(i)
real, energy (in eV) that should have a different weight
WeightsEnergyVal(i)
real, corresponding weight for this energy
NTermFitExpr(1:NFitStep)
integers, number of rational fractions that will be included at each step
FitExpr(i)%nn
integer, number of terms in the numerator of the ith rational fraction
FitExpr(i)%nd
integer, number of terms in the denominator of the ith rational fraction
FitExpr(i)%n(j)%n
integer, number of power series factors that are combined to make the jth term in the numerator for the ith rational fraction
FitExpr(i)%n(j)%p
integer, overall power to apply to this term
FitExpr(i)%n(j)%c(k)
real, coefficient for the kth power series factor in the jth term in the numerator of the ith rational fraction
FitExpr(i)%n(j)%e(k)
integer, value of the exponent on the energy of the kth factor in the jth term in the numerator of the ith rational fraction
FitExpr(i)%n(j)%x(:,k)
integer, values of the exponents on the coordinates of the kth factor in the jth term in the numerator of the ith rational fraction
FitExpr(i)%n(j)%vary
integer, the first fitting step at which to allow the jth term in the numerator of the ith rational fraction to vary, if equal to 0 then do not vary
FitExpr(i)%d(j)%n
integer, number of power series factors that are combined to make the jth term in the denominator for the ith rational fraction
FitExpr(i)%d(j)%p
integer, overall power to apply to this term
FitExpr(i)%d(j)%c(k)
real, coefficient for the kth power series factor in the jth term in the denominator of the ith rational fraction
FitExpr(i)%d(j)%e(k)
integer, value of the exponent on the energy of the kth factor in the jth term in the denominator of the ith rational fraction
FitExpr(i)%d(j)%x(:,k)
integer, values of the exponents on the coordinates of the kth factor in the jth term in the denominator of the ith rational fraction
FitExpr(i)%d(j)%vary
integer, the first fitting step at which to allow the jth term in the denominator of the ith rational fraction to vary, if equal to 0 then do not vary. If FitExpr(i)%d(j)%vary then read in %fi and %fj and constrain the coefficient of this term to be the same as that in FitExpr(ABS(%fi))%d(%fj). If %fi is less than zero then constrain this parameter to have the same value but opposite sign to the term in FitExpr(i)%d(j)%vary
FitExpr(i)%d(j)%fi
integer, the index of the rational fraction which has the term that the present term will be constrained by
FitExpr(i)%d(j)%fj
integer, the index of the term that the present term will be constrained by
InitFitFactors(i)
complex, initial value of the nonlinear fitting parameters, i.e. the parameters in the denominator of the nonlinear terms, given in the order that the exponents have been previously given
FitExpr(i)%d(j)%ref
complex, reference value of the nonlinear fitting parameters, i.e. the parameters in the denominator of the nonlinear terms, given in the order that the exponents have been previously given. These values are used in the regularization procedure in the nonlinear optimization. Thus, the optimization will find the best values of the parameters subject to the constraint that they are in some sense close to the reference values.
NFuncXTotal
integer, in additional to the rational fractions, the nonlinear fit has a linear part constructed from direct product of polynomials in the coordinate and energy, this is the number of polynomial terms in the input coordinate
NFuncEeV
integer, number of energy polynomials in the linear part of the non-linear fit, if this value is negative then inverse powers of E are used.
IndNCoefFuncX(i)
integer, the number of power series factors in this term of the additional linear power series expansion used in the non-linear fit
indPowFuncX(i)
integer, overall exponent plus one for this term, unlike the terms in the definition of the non-linear fitting terms, the indPowFUncX are indexes in a list of orthogonal polynomials so that a term with index 1 corresponds to term with order 0
indCoefFuncX(j, i)
real, coefficient for this factor
indFuncX(1:DimModes, j, i)
integer, exponent for each coordinate in this factor
EpsNLFit
real, parameter used to truncate the sequence of nonlinear fits. If the realtive value of the rms error in the matrix elements falls below this cutoff, then no further non-linear optimization steps are performed. Typical value is 0.006
Gamma
real, regularization parameter, see J. Chem. Phys. 115, 899 (2001). The larger the value of Gamma, the closer the parameters will be to the reference values. Typical value is 0.04.
NEngOut
integer, number of energies at which to interpolate the energy
EngOutF
real, eV, first energy in the computed list of energies
EngOutL
real , eV, last energy in the computed list of energies
EngOutv(1:-NEngOut)
real, eV, explicit list of energies
InterpType
integer, interpolation type for the final local interpolation
OrderXTotal
integer, order of the final polynomial interpolation using a moving least squares (MLS) method. See Mol. Phys. 108, 1055 (2010).
WeightsMax
real, maximum relative weight for the final MLS interpolations, typical value is 1000.
InterpPower
real, power applied to the sum of squares in computing the weight function, typical value is 3.0
IndNCoefOrderX(i)
integer, this is the number of factors in this term
indPowOrderX(i)
integer, overall power on this term
indCoefOrderX(j, i)
real, coefficient for this factor
indOrderX(1:DimModes, j, i)
integer, index on the orthogonal polynomial for this coordinate, i.e. the exponent for this coordinate plus one
NSpRay
integer, number of rays for the first interpolation of the geometry
RayCut
real, cutoff to keep the spline fits from getting too close to the oprigin where all of the rays come together, typical value is 0.1
RayDir(1:DimModes,i)
real, direction of this mode
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VibAveNIInp

This data record defines the input use in the vibrational averaging calculation for more than one dimension using the command VibAveNI

Data record format

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VibBend

If present, this data record indicates that the one dimensional vibrational averaging calculation is for a bending mode of a linear molecule. This record then contains the information needed for the bending mode calculation.

Data record format

  1. LambdaIni, LambdaIon

Data record variables

LambdaIni
integer, value of the vibrational angular momentum in the initial state
LambdaIon
integer, value of the vibrational angular momentum in the ion state
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ViewOrbGrid

This data record defines the Cartesian grid that ViewOrb uses to expand various orbitals.

Data record format

  1. corig, ((caxis(k, i), k = 1, 3), i = 1, 2)
  2. For igrid = 1 to 3 read
    cmin(igrid), cmax(igrid), cstep(igrid)

Data record variables

corig(1:3)
real vector, origin of the cartesian system (in Angstroms).
caxis(k, i)
real, caxis(1:3,1) and caxis(1:3,2) are two of the vectors that define the axes of the cartesian coordinate system. The third vector is obtained from the cross product c3 = c1 x c2.
cmin(igrid)
real, the lowest value of the coordinate in the direction of the igridth defining vector (in Angstroms).
cmax(igrid)
real, the higest value of the coordinate in the direction of the igridth defining vector (in Angstroms).
cstep(igrid)
real, the stepsize for the grid for the coordinate in the direction of the igridth defining vector (in Angstroms).
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ViewOrbGridSph

This data record defines the spherical polar grid that ViewOrb uses to expand various orbitals.

Data record format

  1. corig, ((caxis(k, i), k = 1, 3), i = 1, 2)
  2. rmin, rmax, rstep
  3. thetamin, thetamax, thetastep
  4. phimin, phimax, phistep

Data record variables

corig(1:3)
real vector, origin of the cartesian system (in Angstroms).
caxis(k, i)
real, caxis(1:3,1) and caxis(1:3,2) are two of the vectors that define the axes of the cartesian coordinate system. The third vector is obtained from the cross product c3 = c1 x c2.
rmin
real, the lowest value of the radial coordinate (in Angstroms).
rmax
real, the higest value of the radial coordinate (in Angstroms).
rstep
real, the stepsize for the radial grid (in Angstroms).
thetamin
real, the lowest value of the theta coordinate (in degrees).
thetamax
real, the higest value of the theta coordinate (in degrees).
thetastep
real, the stepsize for the theta grid (in degrees).
phimin
real, the lowest value of the phi coordinate (in degrees).
phimax
real, the higest value of the phi coordinate (in degrees).
phistep
real, the stepsize for the phi grid (in degrees).
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ViewOrbPartialWave

This data record defines the radial grid that ViewOrb uses to write the partial wave expansions of orbitals.

Data record format

  1. ExpLMax, rmin, rmax, rstep

Data record variables

ExpLMax
integer, maximum partial wave L to write out, all partial waves with non-zero parts up to this L are written out. The partial waves are defined in terms of the real harmonics with negative vallues of m corresponding to the sine(|m|*phi) like functions and the non-negative values of m corresponding to the cosine(m*phi) like functions.
rmin
real, the lowest value of the radial coordinate (in Angstroms).
rmax
real, the higest value of the radial coordinate (in Angstroms).
rstep
real, the stepsize for the radial grid (in Angstroms).
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WorkExp

This data record contains the parameter used to divide up the grid for the different processors. Default value is 1.5.

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