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8 search results found

Mcmurchie Davidson ⭐ 54

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Gaussium ⭐ 38

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

The Ghent Quantum Chemistry Package for electronic structure calculations

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.

Scialgs.jl ⭐ 24

Fundamental scientific algorithms in Julia

Transfrormation between Cartesian coordinates and redundant internal coordinates

Quante.jl ⭐ 14

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

Donostia Natural Orbital Functional Software

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