search

MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets
https://molssi-bse.github.io/basis_set_exchange/
BSD 3-Clause "New" or "Revised" License
148 stars 43 forks source link

Spin-orbit ECPs #65

Open ngovind opened 5 years ago

ngovind commented 5 years ago

It would be great to have SO-ECPs. The following website has them in the Molpro format

http://www.tc.uni-koeln.de/PP/clickpse.en.html

I have an example in the NWChem documentation on how to extract them from the Molpro format.

https://github.com/nwchemgit/nwchem/wiki/ECP

bennybp commented 5 years ago

This has indeed been on my todo list. I have left the infrastructure flexible enough to add them.

Thanks for the wiki link. That will be very helpful.

Do you know what other software supports SO ECPs?

ngovind commented 5 years ago

Do you know what other software supports SO ECPs? Just 3 codes as far as I am aware. Molpro, NWChem and probably Columbus

On Mon, Jun 10, 2019 at 1:28 PM Benjamin Pritchard notifications@github.com wrote:

This has indeed been on my todo list. I have left the infrastructure flexible enough to add them.

Thanks for the wiki link. That will be very helpful.

Do you know what other software supports SO ECPs?

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/MolSSI-BSE/basis_set_exchange/issues/65?email_source=notifications&email_token=ABHU73W6UK7VXP34AIJNFN3PZ22QLA5CNFSM4HV76UQKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGODXLEK7Y#issuecomment-500581759, or mute the thread https://github.com/notifications/unsubscribe-auth/ABHU73ULEUS3ALAENOJ7UCTPZ22QLANCNFSM4HV76UQA .

bfmilne commented 5 years ago

Dirac also supports SO-ECP calculations.

http://www.diracprogram.org/doc/release-18/tutorials/ecp/first.html

bogdanoff commented 4 years ago

Pyscf supports SO-ECP too now.