CCL: Gaussian SCF problem..
- From: "James Robinson"
- Subject: CCL: Gaussian SCF problem..
- Date: Fri, 26 Jun 2009 07:32:55 -0400
Sent to CCL by: "James Robinson" [james.robinson%x%prosonix.co.uk]
Dear Mahmoud Korani Abdel-Latif
I too came across this problem a few years ago. I used
SCF=(QC,tight,maxcycle=999) in the route section. Also do check the multiplicity
of your system and perform a STABLE calculation to check the stability of the
calculated wavefunction. I think it just changes parameters in the matrices and
checks the energy always rises, thus confirming you have a minimum energy, in
wave function space only, for your single point calculation.
Prosonix Ltd, Oxford, UK