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.
This data record contains the information needed to construct the asymptotic part of the V_(CP) potential.
SwitchD
nterm
iterm = 1
to nterm
itcen
itcen
equal to 0
then readpcen(1:3, iterm)
ittyp
ittyp
equal to 1
then readapolsph(iterm)
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)
icrtyp
icrtyp
equal to 2
then readrmatch
icrtyp
not equal to 2
then readilntyp
icrtyp
not equal to 2
and
ilntyp < 0
then readxln(1:3)
SwitchD
nterm
itcen
= 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)
(x,y,z)
of this polarization center
in atomic units.
ittyp
= 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 forma a 0 2 V (R) = - ---- - ---- P (cos theta) pol 4 4 2 2R 2Rwhere
2 P (u) = (1/2)(3u - 1) 2In this case
a = a = (a - (1/2)a ) and a = (a + a ) xx yy 0 2 zz 0 2with the other terms being zero.
apolsph(iterm)
apol(i, j, iterm)
icrtyp
= 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
ilntyp
= 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)
ilntyp = -1
.
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.
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.
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.
NumOrbFrm
OrbDegn(1:NumOrbFrm)
SymCont, SymTotal, SymInit
NumRec
i = 1
to NumRec
ContComp(i), iOrbSelgrp(i), iOrbSelcomp(i), CoefOrbSel(i)
NumOrbFrm
OrbDegn(1:NumOrbFrm)
SymCont
SymTotal
SymInit
NumRec
ContComp(i)
OrbSelgrp(i)
OrbSelcomp(i)
OrbSelgrp
to use in this formula.
CoefOrbSel(i)
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.
SymCont, SymTarg, SymTotal
nrdimCont, nrdimTarg, nrdimTotal
ProdOvlp(1:nrdimCont,1:nrdimTarg,1:nrdimTotal)
SymCont
SymTotal
SymTarg
nrdimCont
nrdimTarg
nrdimTotal
ProdOvlp(i,j,k)
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
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.
nengv, (engv(i), i = 1, nengv)
nengv
=1
.
engv(1)
This record contains a character string (LEN =5)
that is the
IR of the continuum function for the current piecewise diabatic potential.
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.
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.
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.
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.
There are four formats for reading in the formulas:
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:
iChrgMolec, iPotFrmType
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:
iChrgMolec, iPotFrmType
NumOrbFrm
i = 1
to NumOrbFrm
read:
OrbOccFrm(i), CoefK(i)
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:
iChrgMolec, iPotFrmType
NumOrbFrm
i = 1
to NumOrbFrm
read:
OrbOccFrm(i), CoefK(i), iOrthOrb(i)
iPotFrmType = 3
, the continuum orbital is forced to be orthogonal to
all of the bound orbitals. The record has the format:
iChrgMolec, iPotFrmType
NumOrbFrm
OrbDegn(1:NumOrbFrm)
SymCont, SymTotal
OrbOccFrm(1:NumOrbFrm)
NCoefKInt
CoefKInt(1:NCoefKInt)
iChrgMolec
iPotFrmType
NumOrbFrm
OrbDegn(1:NumOrbFrm)
SymCont
SymTotal
OrbOccFrm(i)
NCoefKInt
CoefK(i)
iOrthOrb(i)
CoefKInt(1:NCoefKInt)
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
.
iAsymCond, EpsAsym
iAsymCond
EpsAsym
iAsymCond = 1
then stop when |V|/E < EpsAsym
iAsymCond = 2
then stop when |V| < EpsAsym
. In this case EpsAsym
has units of Hartrees, i. e. atomic units of energy.
iAsymCond = 3
then stop at r = EpsAsym
. In this case EpsAsym
has
units of Bohr radii, i. e. atomic units of length.
EpsAsym
This data record defines a range of orbitals groups that ExpOrb should expand.
mofr, moto
mofr
moto
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.
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.
This data record contains an interger that is the spin degeneracy of the initial state.
This data record contains a character string (LEN = 5)
that indicates
the IR of the initial state.
This data record contains a real number that is the ionization potential (in eV) of the molecule.
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.
This is a single integer which is the maximum l to be used for wave functions.
This is a single integer that is the maximum l to be used for potentials,
usually set to twice the value of LMax
.
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
.
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
.
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
.
This is a single integer which is the maximum l used in the asymptotic expansion of the homogeneous solution.
This data record contains a single character string that is the type of local exchange potential to use.
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.
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.
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.
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.
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.
ndggrp
neledg(1:ndggrp)
ndggrp
neledg(i)
= 1
if this group is a single non-degenerate orbital.
This data record contains an integer vector of the orbital group occupations of the target state.
This data record contains an integer vector of the orbital group occupations of the initial state.
This data record contains data concerning the symmetry and degenercies of the molecular orbitals.
ndggrp
i = 1
to ndggrp
neledg(i)
j = 1
to neledg(i)
nmondg(j, i), ktypo(nmondg(j, i)), symnam(nmondg(j, i))
ndggrp
neledg(i)
= 1
if this group is a single non-degenerate orbital.
nmondg(j, i)
ktypo(nmondg(j, i))
symnam(nmondg(j, i)
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).
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.
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.
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:
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.
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.
This record contains the range of energies to compute the eigenphase at in the command RdbInt.
emin, emax, estep
emin
emax
estep
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.
nengrb
i = 1
to abs(nengrb)
engrb(i), estprb(i)
engrb(abs(nengrb)+1), eendzi, estpzi
nengrb
engrb(i)
i
'th region.
estprb(i)
i
'th region.
engrb(abs(nengrb)+1)
eendzi
0
to eendzi
.
estpzi
This record contains a real number specifing the maximum value of r (in atomic units) in the radial grid.
This is a multiread data record that specifies the rotation and translation of a molecule. RotateForm is a multiread data record of the form:
NumRot, (IAxis(i), RotAngle(i), i = 1, NumRot)
(Translate(i), i = 1, 3)
NumRot
IAxis(i)
RotAngle(i)
Translate(i)
The rotations are performed in order and then the translation is performed.
This data record contains a character string (LEN = 5)
that indicates
the IR of the continuum orbital.
This data record contains the energies for a scattering calculation performed by scatstab.
nengv, (engv(i), i = 1, nengv)
nengv
engv(i)
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.
This data record contains an interger that is the spin degeneracy of the total scattering state.
This data record contains an interger that is the spin degeneracy of the target state.
This data record contains a character string (LEN = 5)
that indicates
the IR of the target state.
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.
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: