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Less vir. orb. in CCSDT calculation with Molpro

  • kallay
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  • Mihaly Kallay
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7 years 8 months ago #353 by kallay
Replied by kallay on topic Less vir. orb. in CCSDT calculation with Molpro
Sorry, it only works if mrcc is run in standalone mode. But if you do not need some special Hamiltonian, you can use mrcc in standalone mode.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: pjerabek

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7 years 8 months ago #356 by pjerabek
Replied by pjerabek on topic Less vir. orb. in CCSDT calculation with Molpro
I'd need Molpro's X2C Hamiltonian, but can probably work with a contracted basis set for that. Running the nonrel. calculations with MRCC in standalone mode is a good hint. Thank you for your time and help!

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