MCSCF Natural Orbitals

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2 months 3 weeks ago #1254 by nuno
MCSCF Natural Orbitals was created by nuno
Hello,

Is it possible to check the CI expansion amplitudes or the natural orbital occupations from an MCSCF run? 

I have not found this info anywhere on the output file or the manual. 

Thanks.

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2 months 6 days ago #1257 by Boris
Replied by Boris on topic MCSCF Natural Orbitals
Hello,

There was no way to print this information. We have created a patch (scf.f, mrcc.f, hessgrad.f), please download the new files and recompile the code. To print the natural orbital occupation numbers you have to set verbosity=3. In order to print the CI coefficients as well you have to use both verbosity=3 and the tprint keyword (see manual for more details). To print all CI coefficients set tprint=0.0

I hope it helps you.

József

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2 months 5 days ago #1258 by nuno
Replied by nuno on topic MCSCF Natural Orbitals
Thanks very much for your help!
Now I can use the MCSCF orbitals in the CC stage with confidence.

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