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 ____________________________________ Dr. Aristophanes Metropoulos Institute for Theoretical and Physical Chemistry National Hellenic Research Foundation 48 Vass. Constantinou Ave. Athens 11635, Greece Tel.: ++ (30210) 7273805 Fax:: ++ (30210) 7273794 e-mail: [EMAIL PROTECTED]
