Re: 1-center Cholesky decomposition

Posted by Marcin Andrzejak on March 07, 2011 at 23:11:01:

In Reply to: Re: 1-center Cholesky decomposition posted by Francesco Aquilante on March 07, 2011 at 20:07:58:

Thanks! Then I shall be waiting impatiently :)

: 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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Comments:
: Thanks! Then I shall be waiting impatiently :) : : 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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