nwchem

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Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.

ubuntu centos scalapack nwchem cray lapack openmpi mpich openblas nwchem-compilation auto-nwchem

YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.

density-functional-theory nwchem tce

Run sets of computational chemistry calculations in batch.

chemistry nwchem gaussian batch adf orca mopac psi4

Easily submit job inputs to different clusters.

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