UHF

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7 years 10 months ago #128 by pablod@fq.edu.uy
UHF was created by pablod@fq.edu.uy
Dear users,

I am doing some UHF based calculations and I need to see the <s2>, i have not been able to find it. I tried with verbosity =3, but i do not see it.

Also, is there any way to study the stability of a HF wavefunction?

many thanks for your help.

best regards,

pablo

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7 years 10 months ago #129 by kallay
Replied by kallay on topic UHF
Dear Pablo,
I have modified the SCF code, and now it prints out <S^2> if verbosity>2. You will find it in the download area.
Currently no stability analysis is implemented. This is a more complicated thing, but we would like to do it. It will come later.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: pablod@fq.edu.uy

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7 years 10 months ago #133 by pablod@fq.edu.uy
Replied by pablod@fq.edu.uy on topic UHF
Thank you very much for your fast answer Dr. Kallay.

I have downloaded the file and i am compliling!

best,

pablo

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