Posted by Evgeniy on July 01, 2008 at 18:01:43:
Dear All!
First, I'd like to thank Luis Serrano for replying in detail to my previous post (about CASPT2). I might return to the CASPT2 problems in next poster but now I'd like to ask about the performance of GUGA. Namely I wonder whether there are some restrictions to the number of active and correlated (inactive) orbitals in GUGA. More precisely I would like to perform CISD for a 84 electron system and I am interested in the two lowest states, S0 and S1. Unfortunately my input (given below) does't work, crashing at the GUGA step. So, I wonder whether this is due to internal limitations or there is some error in the input. Many thanks!
Best,
Evgeniy
&SEWARD &END
Title
pCTA(H2O)2 Alpha twisted structure
coord
geom.xyz
basis
sto-3g
group
c1
End of input
&SCF &END
Charge
-1
End of input
&MOTRA &END
Frozen
19
End of input
&GUGA &END
Electrons
84
Spin
1
Active
2
Inactive
41
End of input