-----Original Message----- From: Gutowski, Maciej S [SMTP:[EMAIL PROTECTED] Sent: Tuesday, April 20, 2004 21:49 To: [EMAIL PROTECTED]; [EMAIL PROTECTED] Subject: RE: [molpro-user] P-space
Hi, If the geometry is linear the symmetry should be C2v or higher. I would suggest to run it with the highest possible symmetry. Thanks, Maciek -----Original Message----- From: A. Metropoulos [mailto:[EMAIL PROTECTED] Sent: Tuesday, April 20, 2004 8:50 AM To: '[EMAIL PROTECTED]' Subject: [molpro-user] P-space I would appreciate it if a molpro expert could help me with the following problem: I run a MCSCF calculation on a triatomic molecule using the 2002.6 version and get the error message: NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST THRESHOLD TRIED: 1.60 I run exactly the same calculation using the 2000.1 version without any problem. In both cases, the CSF's are 94866, the determinants 196506 and the intermediate states 392040. The symmetry is Cs, the geometry is linear. This error has appeared in other cases as well. Is there some additional parameter that must be specified in the 2002.6 version? Many thanks, A. Metropoulos [am] Dear Dr. Maciek, Thanks for your suggestion. Unfortunately, the result is exactly the same in a non-linear geometry of strictly Cs symmetry. Any other suggestions would be appreciated. Thanks again, A. Metropoulos
