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Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

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

A PyMOL plugin for visualizing vibrations in molecules and solids

Vqmcmolecule ⭐ 11

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

Hartree Fock ⭐ 7

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

Richmol is for variational simulations of molecular nuclear motion dynamics in fields

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Python Quantum Chemistry (130)

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