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Search results for hartree fock
hartree-fock
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30 search results found
Nwchem
⭐
442
NWChem: Open Source High-Performance Computational Chemistry
Quick
⭐
118
QUICK: A GPU-enabled ab intio quantum chemistry software package
Fermi.jl
⭐
92
Fermi quantum chemistry program
Mcmurchie Davidson
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54
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Dqc
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52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Grasp
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45
General Relativistic Atomic Structure Package
Hartreefock
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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
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39
Lightaimd
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34
A lightweight ab initio molecular dynamics simulation program
Molgw
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34
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Pythoncompphys
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31
Some python workbooks with various topics from Computational Physics
Quiqbox.jl
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30
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Hfcxx
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25
Hartree-Fock C++ code
Quack
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20
QuAcK: a software for emerging quantum electronic structure methods
Cppe
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18
C++ and Python library for Polarizable Embedding
Pyqint
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16
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
Hfsolver
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16
Hartree Fock solver
Introqm
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16
Introduction to Quantum Mechanics for Chemists
Scfpy
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15
🎉Simple restricted Hartree-Fock code in Python
Quante.jl
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14
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
Haskell Abinitio
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14
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Proteindf
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12
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
Featom
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9
Finite Element Solvers for Atomic Structure Calculations
Harpy
⭐
9
Hartree-Fock Python
Hartreefockbogoliubov.jl
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9
Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian
X2dhf
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9
Two-Dimensional Finite Difference Hartree-Fock Program
Hartree Fock
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7
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Orbitalperturbation
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6
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
Molsturm
⭐
5
A modular electronic structure theory code
Dft_1d
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5
A library for 1-dimensional density functional theory (DFT) calculations and analysis.
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