The Data File

The data file is a file (fort.95) which contains a series of labeled data records. Below we give the definition of all of the labeled recrods that are used be the various commands defined by SetUp.com.

If a data record contains only one token (an integer, a real number, or a character string), then we will sometimes refer to that label as being a vairable whose value is the single token contained in the data record.

Definition of data records


AsyPol

This data record contains the information needed to construct the asymptotic part of the V_(CP) 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.

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 program 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.


CnvOrbSel

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

In g94cnv, g98cnv and Molden 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 program
RotOrb. This is an optional data record.

In cadcnv, there is a single read of the form

iuinn

Where if iuinn is less then 0 then read in full molecular orbital basis set so that the number of orbitals is the same as the number of basis functions. If iuinn is greater than or equal to zero, then only the doubly ocupied orbitals are read in.


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.

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.html 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.

DoSym

This is a character string with possible values of 'yes' or 'no'. If set to 'yes' then the Ih, IhG, Oh and Td symmetries will be calculated, otherwise the precalculated values found in $pdd/bohn50.dat, $pdd/btdn50.dat, $pdd/bihn50.dat, and $pdd/bihg94n50.dat will be used


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. nengv, (engv(i), i = 1, nengv)

Data record variables

nengv
integer, must be =1.
engv(1)
real, the value of the electron (or photoelectron) kinetic energy in eV.

DPotSym

This record contains a character string (LEN =5) that is the IR of the continuum function for the current piecewise diabatic potential.


DPotRMax

This record contains a real number that is the maximum r (in atomic units) that the piecewise diabatic potential extends to. This number must be less than RMax.


ECenter

This record contains three real numbers in a single read

x, y, z

which give the center for the single-center expansion. ECenter must be present for those program which use it.


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. This is also used by rdbres to control the step size when the grid is being extend out to the value of RdbRMax.


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. 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.

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
EpsAsym
real, parameter that controls the limits fo the asymptotic radial integration.

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

FegeEng

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


GrnType

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

For more information see the description of scatstab.


InitSpinDeg

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


InitSym

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


IPot

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


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.


LMax

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


LMax2

This is a single integer that is the maximum l to be used for potentials, usually set to twice the value of LMax.


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.


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.


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.


LMaxK

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


LocExchg

This data record contains a single character string that is the type of local exchange potential to use.

'fege'
use the fege local exchange potential. This is the default value if LocExchg is not present on the data file. More details are given in fege.
'sce'
use the semiclassical exchange potential. More details are given in vmsce.
'msce'
use the modified semiclassical local exchange. More details are given in vmsce.

MMax

This record contains an integer which is the maximum value of m to use in expanded functions. If MMax = -1 then m is truncated at the same value as l.


MMaxI

This record contains an integer that is the effective maximum m 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 MMax. If MMaxI = -1 then LMaxI is used to control the azimuthal integrations.


NAbPw

This record contains an integer that is the number of adibatic radial functions that are computed in the representation of the local potential used by the S matrix pole searching program.


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.


OrbDegn

This data record contains information about the degenercy of each orbital group. This record is usually created automatically by the command ExpOrb using the program RotOrb.

Data record format

  1. ndggrp
  2. neledg(1:ndggrp)

Data record variables

ndggrp
integer, number of orbital groups.
neledg(i)
integer, the degree of degeneracy of this orbital group. This is = 1 if this group is a single non-degenerate orbital.

OrbOcc

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


OrbOccInit

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


OrbSyms

This data record contains data concerning the symmetry and degenercies of the molecular orbitals.

Data record format

  1. ndggrp
  2. For i = 1 to ndggrp
    1. neledg(i)
    2. For j = 1 to neledg(i)
      1. nmondg(j, i), ktypo(nmondg(j, i)), symnam(nmondg(j, i))

Data record variables

ndggrp
integer, number of orbital groups.
neledg(i)
integer, the degree of degeneracy of this orbital group. This is = 1 if this group is a single non-degenerate orbital.
nmondg(j, i)
integer index for the orbital in the full list of orbitals where each degenerate component is present.
ktypo(nmondg(j, i))
integer, symmetry type in the full list of symmetry types including all degenerate components.
symnam(nmondg(j, i)
character string (LEN = 7) with the full symmetry type name including the IR and the component.

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).


PCutRd

This record contains a real number that is used to determine at what value of r each radial grid is truncated. A typical 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.


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.


PtGrp

A single character string with possible values:
'C1', 'Ci', 'C2', 'Cs', 'C2v', 'C3v', 'C2h', 'D2', 'D2h', 'D3hxz', 'D3hzy', 'D3hzx', 'D3d', 'D4h', 'D6h', 'D6hO', 'Td', 'Oh', 'IhG', 'Ih', 'Cinfv', 'CinfvG', 'Dinfh', 'DinfhG', 'Atomic'

Additional notes for some of the symmetries are:

Atomic
The defined symmetry types are S, P, D, F, G, H, I, K, L
Cs
This is the same as C1h with the reflection plane being the xy plane
Dinfh
This point group is simulated using the D10h group. The defined symmetry types are SG, SU, PG, PU, DG, DU, FG, FU, GG, GU, for higher m values use B1G, B2G, B1U, and B2U for m=5, A2G and A2U are for the sine like m=10, all other m's are included with the lower m symmetry types which have the same value of MOD(m, 10).
DinfhG
DinfhG uses the symmetry labels from Gaussian. This point group is simulated using the D10h group. The defined symmetry types are SGG, SGU, PIG, PIU, DEG, DEU, FEG, FEU, GAG, GAU, for higher m values use B1G, B2G, B1U, and B2U for m=5, A2G and A2U are for the sine like m=10, all other m's are included with the lower m symmetry types which have the same value of MOD(m, 10).
Cinfv
This point group is simulated using the C10v group. The defined symmetry types are S, P, D, F, G, for higher m values use B1, B2 for m=5, A2 is for the sine like m=10, all other m's are included with the lower m symmetry types which have the same value of MOD(m, 10).
CinfvG
This point group is simulated using the C10v group. The defined symmetry types are SG, PI, DLTA, PHI, GAMA, for higher m values use B1, B2 for m=5, A2 is for the sine like m=10, all other m's are included with the lower m symmetry types which have the same value of MOD(m, 10).
Ih
icosahedral group with the orientation which has the D2h sub symmetry
IhG
icosahedral group with the orientation which has C2h sub symmetry as produced by Gaussian 94
D3hxz
The D3hxz orientation is nonstandard. It assumes that the three fold axis is along the x axis and one of the reflections is in the x-z plane and the z axis is a c2 axis
D3hzy
D3hzy is the standard orientation for D3h in Gaussina with the C3 axis being the z axis and one of the C2 axes being the y axis, this is slower to use since one cannot take full advantage of possible symmetry reductions in the angular grid
D3hzx
D3hzx is the standard orientation for D3h with the C3 axis being the z axis and one of the C2 axes being the x axis. This orientation is the one used by Altmann
D6h
D6h uses the definition of B1 and B2 from Altmann's paper.
D6hO
D6hO uses the definition which was used in the versions of polyang prior to version d.
D3d
D3d is set up for the standard orientation from Gaussian which has one of the C2 axes being the x axis and the C3 axis being the z axis

If when the orbitals are expanded, they do not have normalizations near 1.00000, then one possible source of the error is that the orientation of the molecule is not that assumed by the predefined point group definitions.


RdbRMax

This record contains a real number specifing the maximum value of r (in atomic units) to which the piece-wise diabatic potential is extended. This extension begins at r equal to DPotRMax.


RdbIntEng

This record contains the range of energies to compute the eigenphase at in the command RdbInt.

Data record format

  1. emin, emax, estep

Data record variables

emin
real, minimum scattering energy (in eV) in eigenphase calculation.
emax
real, maximum scattering energy (in eV) in eigenphase calculation.
estep
real, spacing of energies (in eV) in eigenphase calculation.

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 atomic units) for the i'th region.
estprb(i)
real, energy step size (in atomic units) for the i'th region.
engrb(abs(nengrb)+1)
real, ending energy (in atomic units) in the last region.
eendzi
real, maximum value of the imaginary part (in atomic units) to search. The search then goes over imaginary parts ranging from 0 to eendzi.
estpzi
real, step size (in atomic units) for the imaginary part of the energy in the search grid.

RMax

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


RotateForm

This is a multiread data record that specifies the rotation and translation of a molecule. RotateForm is a multiread data record of the form:

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 atomic units).

The rotations are performed in order and then the translation is performed.


ScatContSym

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


ScatEng

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

Data record format

  1. nengv, (engv(i), i = 1, nengv)

Data record variables

nengv
integer, gives the number of energies to read in.
engv(i)
real, the value of the electron (or photoelectron) kinetic energy in eV.

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.


SpinDeg

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


TargSpinDeg

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


TargSym

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


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 using the program asypol.


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 as described in vcppol.
'PN'
use the Padial-Norcross correlation potential as described in vcppn.
'BN'
use the Boronski-Nieminen correlation potential as described in vcpbn. This is a potential which was designed to reresent the correlation between a positron and the bound electrons of a molecule.