95 results for “topic:hartree-fock”
NWChem: Open Source High-Performance Computational Chemistry
QUICK: A GPU-enabled ab intio quantum chemistry software package
Fermi quantum chemistry program
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
General Relativistic Atomic Structure Package
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
Some python workbooks with various topics from Computational Physics
Introduction to Quantum Mechanics for Chemists
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
No description provided.
A lightweight ab initio molecular dynamics simulation program
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Solution of Hartree-Fock equations within Pople's STO-3G basis set
A quantum chemisty library in jax.
Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.
🎉 Simple restricted Hartree-Fock code in Python
Hartree-Fock C++ code
QuAcK: a software for emerging quantum electronic structure methods
Restricted Hartree Fock in rust
Hartree Fock solver
C++ and Python library for Polarizable Embedding
Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
A modular electronic structure theory code
Hartree-Fock Python
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
GPU Accelerated Numerical Simulation Utility for Quantum Chemistry
Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian