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

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 atomic units) 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 0.25 au.
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 atomic units.
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 ralaive approach.
  • = 4, use first crossing or nearest realtive 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 atomic units) 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.

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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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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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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)
integer, 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.

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 Hartrees, i. e. atomic units of energy.
  • if iAsymCond = 3 then STOP at r = EpsAsym. In this case EpsAsym has units of Bohr radii, i. e. atomic units of length.
EpsAsym
real, parameter that controls the limits fo the asymptotic radial integration.
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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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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 30.0.

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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 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.

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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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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.

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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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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 good value to use 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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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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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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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).

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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-6. 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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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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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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RMax

This record contains a real number specifing the maximum value of r (in atomic units) in the radial grid.

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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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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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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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ViewOrbGrid

This data record defines the 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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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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