Convert Source Type
Where Source is the output file from the Quantum Chemistry
program and Type is one of the following Quantum Chemistry
- Gaussian 03 (ECenter, CnvOrbSel) In Gaussian one should use the "6D 10F Gfinput PUNCH=MO" options
with "cat fort.7" run after Gaussian.
- MOLPRO molden data file (ECenter, CnvOrbSel)
In the above list of Type, the
data record names given in the parenthases are the ones used with a particular
Optional data records used
the location of the center of expansion.
Default value is (0, 0, 0)
this specifies which orbitals to use from the Quantum
Chemistry program output.
Default value is all of the occupied orbitals.
Examples of use