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6 search results found

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

Atoms In Molecules Neural Network Potential

Ce Tddft ⭐ 18

Real-time TDDFT for Quantum-Espresso

An open source program for the description of metastable electronic states in molecules.

Vqmcmolecule ⭐ 11

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

An exploration of the state of the art in the application of data science to quantum chemistry.

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1-6 of 6 search results

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