Re: Analytical CD gradient in Molcas 7.4?

Posted by Victor on June 03, 2009 at 15:50:50:

In Reply to: Re: Analytical CD gradient in Molcas 7.4? posted by Roland Lindh on June 03, 2009 at 14:15:22:

Thanks for the update.

I am working on geometry optimization of some fairly large molecules for which CD has proven to be very helpful except for the fact that Alaska resorts to calling Numerical Gradient, which is extremely slow.

The compromise approach I am using - pending the availability of analytical CD-HF gradients -- is to do CD-Seward --> CD-SCF --> Conventional Seward --> Alaska --> Slapaf over the optimization loop. Doing this ensures Alaska use analytical gradient.

The only problem I have is that after the Conventional Seward call I would sometimes get an I/O error, probably because I should have removed Cholesky related files from the work directory. My question is, is my sequence of module calls above appropriate for a geometry optimization?

Thanks,
Victor.

: Hi,
: a more optimistic view is that analytic CD-HF gradients will be much earlier than 8.0. If all goes according to plans it should be available before the end of this summer. Analytic CD-CASSCF gradients should come during the fall.

: Take care,

: -roland

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: Thanks for the update. : I am working on geometry optimization of some fairly large molecules for which CD has proven to be very helpful except for the fact that Alaska resorts to calling Numerical Gradient, which is extremely slow. : The compromise approach I am using - pending the availability of analytical CD-HF gradients -- is to do CD-Seward --> CD-SCF --> Conventional Seward --> Alaska --> Slapaf over the optimization loop. Doing this ensures Alaska use analytical gradient. : The only problem I have is that after the Conventional Seward call I would sometimes get an I/O error, probably because I should have removed Cholesky related files from the work directory. My question is, is my sequence of module calls above appropriate for a geometry optimization? : Thanks, : Victor. : : Hi, : : a more optimistic view is that analytic CD-HF gradients will be much earlier than 8.0. If all goes according to plans it should be available before the end of this summer. Analytic CD-CASSCF gradients should come during the fall. : : Take care, : : -roland

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