Command Convert
Command format
Convert Source Type [WhichVectors]
Where Source is the output file from the Quantum Chemistry
program and Type as described below,
WhichVectors is used in the Mesa conversion to indicate which vectors to read from the
output
Type
- Gaussian
- Gaussian 03, Gaussian 09, or Gaussian 16.
In Gaussian one should use the "6D 10F Gfinput PUNCH=MO" options
with "cat fort.7" run after Gaussian program finishes.
- Molden
- for molden data file from Molpro or OpenMolcas. In OpenMolcas use "cartesian all" with the
"Native input" mode so that the Molden file is in terms of cartesian Gaussian functions.
- Gamess
- read .dat file from GAMESS with the PLTORB=.TRUE. output option, also use NPUNCH=1 in the
in the SCF data set to only produce the occupied orbitals
- Mesa
- read output from MESA from m101 for geometry and basis set, m401 for the orbitals from the checkpoint
file, WhichVectors, if present, posssible values are
BeforeSchmidt, AfterSchmidt, or Final, and if not present
the default is BeforeSchmidt
- QChem
- Read the Molden data from a QChem output, where the PRINT_ORBITALS and MOLDEN_FORMAT are true and
PURECART is 2222 to ensure that Cartesian Gaussian functions are used. QChem does not explicitly
construct symmetry orbitals. However, ePolyScat assumes that the orbitals belong
to the irreducible representations of the point group describing the
molecular geometry. Thus when QChem molecular orbitals have broken symmetry, for correct
results one should run ePolyScat using the
NoSym
option. Alternatively, if the orbitals only appear to be symmetry broken due to the lack of
convergence of the SCF in QChem, then the orbitals can be improved by tightening the convergence
criterion, e.g. using "SCF_CONVERGENCE 11".
Optional data records used
-
ECenter,
the location of the center of expansion.
Default value is (0, 0, 0)
-
NECenter,
the index of the nucleus at which the center of expansion should be located.
Default expansion center is (0, 0, 0).
-
CnvOrbSel
this specifies which orbitals to use from the Quantum
Chemistry program output.
Default value is all of the occupied orbitals.
-
RotateForm
if present then do the specified rotation and translation on the molecule.
These transformations are performed after the molecule has been moved by applying
ECenter
or
NECenter,
if they are present.
-
FixCharge
if present then change the nuclear charges used to compute the potential or
those used to determine the symmetry of the system
Examples of use