Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re: Molecule dissociation
sanya
sanya@photonics.ru
Probably, you should increase the active space or include more states in state-averaging.
See our previous discussion: http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8264-1324+00.htm and http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8266-71+00.htm
We may look at your CASSCF outputs, but there is no universal prescription.
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Sat Sep 29 '12 2:40pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 812 times