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Quantum chemistry written with OCaml
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2019-11-05 01:30:55 +01:00
Basis Removed duplicated code 2019-10-24 11:25:49 +02:00
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MOBasis Added three-e contrbutions 2019-11-04 23:51:47 +01:00
Nuclei Introduced phantom types for Bohr/Angstrom 2019-06-18 14:29:57 +02:00
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Perturbation Fixed open shells CAS 2019-03-23 15:54:46 +01:00
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Requirements
------------

* MPI : Message Passing Interface
* BLAS/LAPACK : Linear algebra
* LaCaml : LAPACK OCaml interface
* Zarith : Arbitrary-precision integers
* gmp : GNU Multiple Precision arithmetic library
* odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
* Alcotest : Lightweight testing framework

Troubleshooting
---------------