Command Convert
Command format
Convert Source Type [WhichVectors]
Where Source is the output file from the Quantum Chemistry
program and Type is one of the following Quantum Chemistry
programs, 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.
- 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
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