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contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Haskell
branch: master

README.md

Haskell-abinitio

This package contains a Haskell tool to calculate the electronic structure properties of molecules using the Hartree-Fock, Self Consistent Field method along with several modules featuring diferent integration schemes and eigenvalue solving routines.

The cabal package contains the Main HartreeFock library along with a executable HsFock provided as the principal frontend.

This tool is developed in the RESMOL research group http://www2.uah.es/resmol

supported by Luis Manuel

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