Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
state-averaged restricted active space SCF
is it possible to do a SA RAS-SCF MCSCF in Firefly? I would like to restrict the wavefunction to single excitations only (so esstentially, it would be a CIS MCSCF).
I'd like to reproduce results of this paper from Truhlar's group: DOI: 10.1021/acs.jctc.8b00032 (Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT), step B is (for a closed-shell ground state) a state-averaged CIS-MCSCF.
Thu Mar 15 '18 2:16pm
This message read 472 times