Using GCP B97-3C in psi4

1

Hi,

I saw on the wiki how to install gcp into psi4 using conda but I was hoping to use the b97-3c method and was just wondering if it is implemented and how to use it if so?

I’ve install gcp-correction so far using conda.
https://psicode.org/psi4manual/master/gcp.html

Any help is appreciated.
Cheers,
Jay

2

Unfortunately, it looks like b97-3c has not been implemented in psi4 yet.
There’s an open PR to add it (Adds r2SCAN hybrids; r2SCAN-3c and B97-3c by hokru · Pull Request #2842 · psi4/psi4 · GitHub) , but it’s still in progress.

3

Ahh thank you, I thought I’d seen in somewhere when looking through didn’t realise it wasn’t in yet.

Cheers,
Jay

4

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