Re: RASSCF big basis

Posted by Roland Lindh on June 12, 2002 at 05:11:57:

In Reply to: RASSCF big basis posted by Balazs Hajgato on June 11, 2002 at 18:04:10:

:Dear Balazs,
the RASSCF program in MOLCAS normally only display bad convergence when you are trying to do bad physics. I'm not saying that this is the case, but it is most likely. The bad physics is most likely your selection of the large active space (12,10). To go any further one needs to sit down and have a careful look at problem and the outputs. My first question would be, however, does it work with a cc-pVDZ and a cc-PVTZ basis set? If you want I could have a look at your results. Tar all input, scripts and outputs and send them to me and I'll have a look.

Sincerely,

Roland Lindh

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: :Dear Balazs, : the RASSCF program in MOLCAS normally only display bad convergence when you are trying to do bad physics. I'm not saying that this is the case, but it is most likely. The bad physics is most likely your selection of the large active space (12,10). To go any further one needs to sit down and have a careful look at problem and the outputs. My first question would be, however, does it work with a cc-pVDZ and a cc-PVTZ basis set? If you want I could have a look at your results. Tar all input, scripts and outputs and send them to me and I'll have a look. : Sincerely, : Roland Lindh