How to compute overlap between two wavefunctions in NWChem


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Forum Vet
You would need more than just the orbitals. You would need the overlap matrix for the AO basis too.

There is a quick way to get what you need. Look at http://nwchemgit.github.io/index.php/Release61:Electron_Transfer . Here the overlap between two wave functions is calculated. Hence, just feeding the two wave functions to ET should give you what you need in the output.