Re: CASPT2 geometry optimizations

Posted by Per-Olof Widmark on February 21, 2002 at 07:25:36:

In Reply to: CASPT2 geometry optimizations posted by Albert Solé on February 20, 2002 at 18:50:44:

: Hello

: I would like to know if MOLCAS version 5.2 allows to perform molecular
: geometry optimizations at the CASPT2 level of theory, despite analytical
: energy gradients at this level have not been implemented yet.

: Thanks in advance for your help.

No. We have discussed to implement numerical gradients at all levels where analytical
gradients are not implemented. When this will be a reality we currently can not say.

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: : Hello : : I would like to know if MOLCAS version 5.2 allows to perform molecular : : geometry optimizations at the CASPT2 level of theory, despite analytical : : energy gradients at this level have not been implemented yet. : : Thanks in advance for your help. : No. We have discussed to implement numerical gradients at all levels where analytical : gradients are not implemented. When this will be a reality we currently can not say.