Dipayan Datta
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2 answers
11 votes
Analytic gradient for DLPNO-CCSD
8 votes

As far as I know, analytic gradients for DLPNO-CCSD are not available in ORCA. Analytic first derivatives are available for both closed-shell and high-spin open-shell cases, which could be used for ...

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2 answers
9 votes
What are Pair Natural Orbitals?
Accepted answer
6 votes

I think Nike has answered to all questions adequately enough. I am sharing my understanding as one of the developers of the PNO-based local coupled-cluster (CC) methods, codes for computing response ...

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2 answers
5 votes
For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?
3 votes

GAMESS(US) has this facility implemented, but this feature may not be available in the public release.

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