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Quantum chemistry written with OCaml
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2018-10-17 10:15:02 +02:00
Basis Four-idx transformation 2018-07-20 16:10:20 +02:00
CI Added sign in determinants 2018-07-20 19:02:56 +02:00
MOBasis Fixed 4-idx 2018-08-05 00:31:48 +02:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
Parallel Update configure 2018-10-17 10:15:02 +02:00
SCF Four-idx transformation 2018-07-20 16:10:20 +02:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
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run_integrals.ml Introduced AOBasis 2018-06-13 17:49:58 +02:00
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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
---------------