[molpro-user] MCSCF Convergence and orbital saving.

Alexander Mitrushchenkov sasha at theochem.uni-stuttgart.de
Thu Jul 19 13:54:30 BST 2007

Dear Luke,

We discussed one of the issues raised by you about geometry optimization in 
Molpro. The energy convergence threshold can be modified during geometry 
optimization, but can not be made higher that 10(-8) (i.e. it can be made 
tighter, using gthresh). The reason is a design feature made to ensure 
correct orbitals and energy gradients convergence. Therefore I will close 
corresponding bug (1475) as invalid.

Best wishes,


Dr. Alexander Mitrushchenkov

Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de

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