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Search results for molecule hartree fock

8 search results found

Mcmurchie Davidson ⭐ 54

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

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

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Quiqbox.jl ⭐ 30

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

Hfsolver ⭐ 16

Hartree Fock solver

🎉Simple restricted Hartree-Fock code in Python

Haskell Abinitio ⭐ 14

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

Two-Dimensional Finite Difference Hartree-Fock Program

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