/tools/HartreeFock
HartreeFock
aromanro/HartreeFock
summary
HartreeFock is a program that implements the Hartree-Fock self-consistent field method along with other quantum chemistry techniques. It allows users to compute molecular properties and perform simulations for various molecular systems using Gaussian orbitals.
description
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
topics
physicscomputational-physicshartree-fockatommoleculeorbitalgaussianeigenself-constent-fieldmfcgdi-pluscomputational-chemistryquantum-chemistryquantum-chemistry-programsquantumquantum-mechanics
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