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nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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Obtaining 1e-integrals and 2e-integrals #487

Open irfankhan10 opened 2 years ago

irfankhan10 commented 2 years ago

Is your feature request related to a problem? Please describe. I don't want to run CCSD calculation to obtain 1e and 2e integrals

Describe the solution you'd like Provide the ability to obtain 1e and 2e integrals from a HF calculation

Describe alternatives you've considered No other alternatives considered

Additional context

jeffhammond commented 2 years ago

There's an option in TCE for this already. I implemented it years ago. I forgot the keyword. Will look it up later.

jeffhammond commented 2 years ago

eionly in tce block. You might need to edit source to get the format you want. Happy to guide you.

jeffhammond commented 2 years ago

See also #23

edoapra commented 2 years ago

The master branch has a module to dump the integrals in the Molecular Orbital basis using the fcidump format. input example https://github.com/nwchemgit/nwchem/blob/master/QA/tests/fcidump_hf/fcidump_hf.nw

schusteritsch commented 2 years ago

When I use the eionly keyword I seem to get a different result than when looking at the 1 & 2 electron integrals you get when you for instance perform an MBPT2 calculations - both in terms of values and in terms of which ijkl elements are being printed. Should these be the same and I am doing something wrong?