Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
state-averaged restricted active space SCF
Michal Krompiec
michal.krompiec@merckgroup.com
Hello,
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. Thanks,
Michal
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Thu Mar 15 '18 2:16pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 533 times