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Approximate CC calculations with ROHF orbitals via Molpro interface

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1 year 4 days ago #1331 by mradon
Dear All,

I am interested in performing approximate CC calculations with perturbative correction, e.g. CCSD(T), CCSDT(Q), and I would like to use the Molpro interface. My molecule is open-shell. Everything works fine with the UHF orbitals, but when I tried the same with the ROHF orbitals, I learned that the following:

Executing mrcc...
Approximate CC methods are not implemented for standard ROHF orbitals! Use semicanonical orbitals!

Is it possible to generate semicanonical orbitals in Molpro and provide them to MRCC?

Thank you in advance!

Best regards,
Mariusz Radoń

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1 year 4 days ago #1332 by kallay
Dear Mariusz,
I don't think it is possible.

Best regards,
Mihaly Kallay

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1 year 4 days ago #1333 by mradon
Dear Mihaly,
is this a limitation of the Molpro interface?

Best regards,
Mariusz Radoń

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1 year 4 days ago #1334 by kallay
I think so.

Best regards,
Mihaly Kallay

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