MOLCASΒΆ
Note
Data acquisition templates defined for the output file(s). If there are templates defined for other files, they will appear at the end of this list.
- module.header
- basisset
- coordinates
- wave.specs
- pcm
- kirkwood
- seward.generate
- wave.printout
- scf-ksdft
- orbital.specs
- orbital.specs.fermi
- ci.expansion
- mixed.ci.coeffs
- caspt2.root
- mulliken
- symmetry
- properties
- loprop
- extras
- multicaspt2
- final.caspt2
- spin.orbit
- spin.free
- energy.statistics
- vibrations
- thermochemistry
- constraint
- cchc
- atom.expansion
- dynamic.loprop
- molcas.input