Posted by Francesco Aquilante on March 07, 2011 at 20:07:58:
In Reply to: 1-center Cholesky decomposition posted by Marcin Andrzejak on March 05, 2011 at 12:37:04:
Dear Marcin,
analytical gradients with Cholesky are not yet available for CASSCF geom optimization. The code for performing the latter should be available any time soon. Wrt 1-center option,
you need to add the following lines in seward or gateway
ChoInput
1-CEnter
EndChoInput
Good luck!
francesco
: One of the new features in MOlcas 7.x is to be 1-center Cholesky decomposition, for which analytical gradientas are available in CASSCF geometry optimization.
: Could someone point me to the appropriate keywords to activate 1-center Cholesky Decomposition? I just could not find it in the manual.
: Thanks!
: Marcin