how to output wavefunctions
Just Got Here
5:28:29 AM PDT - Mon, Apr 22nd 2013
Dear all,

I want to know how to output a wavefuntion file in *.wfn format using NWchem?
or how to convert *.movecs to *.wfn?

Thanks for you any help!

Jian Lv

Forum Vet
3:22:38 PM PDT - Mon, Apr 22nd 2013
I'm sorry, but we have no tools to convert NWChem's orbitals to a WFN file. There are some codes in the contrib/mov2asc directory that allow you to convert the binary vectors to ASCII. You'll need basis function oand angular momentum (for example order to d components) to match the code you want to transfer it to.


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