Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^2: Interpretation of CASSCF/XMCQDPT results
Gena
alchemicylide@gmail.com
On Thu Jan 12 '12 2:09am, sanya wrote
-------------------------------------
>Try NSTATE=10 in $XMCQDPT. The size of the effective Hamiltonian given by NSTATE has serious effect on the transition energy (the energy grows with NSTATE and levels off at NSTATE~10).Dear Sanya,
Thank you! I've just started state-averaged XMCQDPT calculation with NSTATE=10 (with previously optimized CASSCF orbitals). I'll report the result as soon as it's finished.
Best regards,
Gena
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Thu Jan 12 '12 2:24am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 801 times