Re: error in frequency calculation using CASSCF


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Posted by Javier González on October 08, 2008 at 17:08:34:

In Reply to: error in frequency calculation using CASSCF posted by Joonghan Kim on October 02, 2008 at 13:52:22:

You can't increase iteration number in MCKINLEY. you should add the keyword NOMCLR and a new MCLR section with an increased iteration number (the default is 50?).


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if B is 1s22s22p1, what is Li?

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