[molpro-user] MCSCF Convergence and orbital saving.
sasha at theochem.uni-stuttgart.de
Thu Jul 19 13:54:30 BST 2007
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.
Dr. Alexander Mitrushchenkov
Institut für Theoretische Chemie
Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de
More information about the Molpro-user