Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: CASSCF active space problem

sanya
sanya@photonics.ru


Dear Thom,

It's really a difficult problem. This happens sometimes. Different situations are described by different active spaces. State-specific CASSCF for the ground state (as in your example) is described by sigma orbitals (natural orbitals #46 and #50, or optimized orbitals #49 and #50) and pi orbitals. Lowest excited states (mostly pi->pi* transitions) are described by pi orbitals. I can see two ways: include MOs #43 and #44 and/or use state-averaging (at least, wstate(1)=1.0,1.0,1.0). Probably, after converging CASSCF(16,12) you may try to use this solution as a start for the desired CASSCF(12,10).


[ Previous ] [ Next ] [ Index ]           Wed Aug 31 '11 3:08am
[ Reply ] [ Edit ] [ Delete ]           This message read 986 times