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Results tagged with integrals
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user 322
For 1- and 2-electron integrals in electronic structure calculations, before Hartree-Fock or some other type of self-consistent-field calculation, or the integral transformation which is done after HF or SCF.
4
votes
What programs can do electron integrals and SCF calculations with more than one CPU?
NWChem
NWChem is an ideal package for massively parallel needs.
JCP recently published a collection of articles focused on the special topic "Electronic Structure Software".
Not only NWCHem, GAMESS, a …
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