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freezing virtual orbitals

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2 days 8 hours ago #1634 by koput
freezing virtual orbitals was created by koput
Dear developers,

the simple question: is it possible to freeze some, say two, highest-energy virtual orbitals in the CC calculation (something analogous to "core=2")?
I am aware of the keyword "ovirt", but it does not allow the user to drop a given number of the virtual orbitals.

I wouild appreciate any advice,
Jacek
 

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  • kallay
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  • Mihaly Kallay
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2 days 6 hours ago #1635 by kallay
Replied by kallay on topic freezing virtual orbitals
Dear Jacek,
It is not possible to freeze canonical HF orbitals, but you can use natural orbitals. Set ovirt=MP2 and you can change the threshold for the occupation number by setting lnoepsv.
Best regards,
Mihaly Kallay

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2 days 5 hours ago #1636 by koput
Replied by koput on topic freezing virtual orbitals
Dear Mihaly,

thanks a lot!
I am just trying "ovirt=mp2" with various thresholds.

Cheers,
Jacek

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