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.

Follow Ups:

• Re: CASPT2 geometry optimizations Per-Olof Widmark 07:25:36 2/21/02 (0) 130.235.29.69

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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.