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Questions tagged [mrcc]

For questions about (or involving) the MRCC electronic structure software package.

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16 votes
3 answers
1k views

How to calculate homolytic bond dissociation energies?

An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a Hydrophosphination. The compounds include ...
Cody Aldaz's user avatar
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23 votes
3 answers
805 views

What is the largest system that has been studied by the coupled cluster method?

This is parallel to the analogous question about the largest DFT calculation: What is the largest material that has been studied using density functional theory? I assume we allow high performance ...
Paulie Bao's user avatar
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17 votes
3 answers
953 views

How is "basis set projection" done?

I recently came across something called the basis set projection in Q-chem's manual. What it seems to do is to take the converged SCF in a smaller basis set, and then "projects" that onto a ...
S R Maiti's user avatar
  • 7,131
11 votes
2 answers
1k views

Analytic gradient for DLPNO-CCSD

Is there a formula for analytical gradients (for geometry optimization) for the DLPNO-CCSD method? I ask because I know that it is not implemented in ORCA. Maybe PNO-CCSD is implemented in MRCC or ...
Paulie Bao's user avatar
  • 3,973
8 votes
1 answer
246 views

Interfacing MRCC with CFOUR for dynamic polarizability

I have asked this question on the MRCC forum but did not get an answer. I am trying to understand how to use CFOUR with the MRCC program for computing dynamic polarizability. To begin with, I am ...
ankit7540's user avatar
  • 275