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Results tagged with integrals
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user 317
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.
7
votes
What programs can do electron integrals and SCF calculations with more than one CPU?
MRCC
There are more programs with parallel SCF capability, but it is quite hard to scale SCF (with HF exchange) to large number of cores. MRCC indeed has a recent hybrid multi-node (MPI) & multi-threa …
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