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Search results for quantum hartree fock

9 search results found

QUICK: A GPU-enabled ab intio quantum chemistry software package

Fermi.jl ⭐ 92

Fermi quantum chemistry program

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Slowquant ⭐ 39

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Quiqbox.jl ⭐ 30

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Quante.jl ⭐ 14

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

Hartree Fock ⭐ 7

Solution of Hartree-Fock equations within Pople's STO-3G basis set

Orbitalperturbation ⭐ 6

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

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