LCPQ/QCaml
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Quantum chemistry written with OCaml
15 Commits 3 Branches 0 Tags 14 MiB
Jupyter Notebook 53.1%
OCaml 46.6%
CSS 0.2%
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Anthony Scemama 60e374eb03 ERI tested with QP -> OK
2018-01-19 17:45:55 +01:00
Basis ERI tested with QP -> OK 2018-01-19 17:45:55 +01:00
Nuclei Optimized ERIs 2018-01-19 03:14:06 +01:00
Utils ERI tested with QP -> OK 2018-01-19 17:45:55 +01:00
_tags Reading both XYZ and Zmatrix 2018-01-17 15:56:57 +01:00
.gitignore Lexer/Parser for basis sets 2017-12-30 19:06:07 +01:00
Makefile ERI tested with QP -> OK 2018-01-19 17:45:55 +01:00
run_integrals.ml Optimized ERIs 2018-01-19 03:14:06 +01:00