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FNO-CCSDTQ with custom natural orbitals

  • xzhang8
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6 days 22 hours ago #1512 by xzhang8
Dear developers,

I'd like to run frozen natural orbital CCSDTQ calculations using custom natural orbitals. Is it possible in mrcc?

Thanks,
Xing

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  • kallay
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6 days 21 hours ago #1513 by kallay
Replied by kallay on topic FNO-CCSDTQ with custom natural orbitals
Dear Xing,
What are custom natural orbitals?

Best regards,
Mihaly Kallay

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