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Approximate CC calculations with ROHF orbitals via Molpro interface

mradon
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1 year 1 month ago #1331 by mradon

Approximate CC calculations with ROHF orbitals via Molpro interface was created 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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kallay
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Mihaly Kallay

1 year 1 month ago #1332 by kallay

Replied by kallay on topic Approximate CC calculations with ROHF orbitals via Molpro interface

Dear Mariusz,
I don't think it is possible.

Best regards,
Mihaly Kallay

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mradon
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1 year 1 month ago #1333 by mradon

Replied by mradon on topic Approximate CC calculations with ROHF orbitals via Molpro interface

Dear Mihaly,
is this a limitation of the Molpro interface?

Best regards,
Mariusz Radoń

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kallay
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Mihaly Kallay

1 year 1 month ago #1334 by kallay

Replied by kallay on topic Approximate CC calculations with ROHF orbitals via Molpro interface

I think so.

Best regards,
Mihaly Kallay

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Approximate CC calculations with ROHF orbitals via Molpro interface

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