Re: 1-center Cholesky decomposition


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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




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