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Obtaining 1e-integrals and 2e-integrals #487
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There's an option in TCE for this already. I implemented it years ago. I forgot the keyword. Will look it up later. |
eionly in tce block. You might need to edit source to get the format you want. Happy to guide you. |
See also #23 |
The master branch has a module to dump the integrals in the Molecular Orbital basis using the fcidump format. |
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? |
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
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