Viewing MOs with Various Engines
Posted: Sun Jan 08, 2023 10:29 pm
1. When I run a molecular energy calculation with GAMESS 2022.2 for Linux, the output automatically includes molecular orbitals, but this is not the case with other engines, such as Gaussian16 or Psi4 1.7. Would I need to determine the necessary keywords for each engine to get MO output from, say, an energy or geometry optimization calculation?
2. Alternatively, if I am interested in getting MO output, should I just do a separate run and select "molecular orbitals" from the pull-down calculation type menu?
3. When "molecular orbitals" is selected as the calculation type for a given engine, are the MOs calculated by the selected engine, or is the built-in MO function of WebMO being used?
2. Alternatively, if I am interested in getting MO output, should I just do a separate run and select "molecular orbitals" from the pull-down calculation type menu?
3. When "molecular orbitals" is selected as the calculation type for a given engine, are the MOs calculated by the selected engine, or is the built-in MO function of WebMO being used?