quantum-chemistry-methods

There are 0 repository under quantum-chemistry-methods topic.

QC-Edu / IntroQM
Introduction to Quantum Mechanics for Chemists
quantum-mechanics quantum-chemistry quantum-chemistry-methods schrodinger-equation particle-in-a-box harmonic-oscilator hydrogen-atom molecular-orbital-theory hartree-fock density-functional-theory perturbation-theory
Language:HTML 38
qcscine / qcmaquis
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods
Language:C++ 35
pfloos / QuAcK
QuAcK: a software for emerging quantum electronic structure methods
quantum-chemistry quantum-mechanics quantum-chemistry-programs quantum-chemistry-packages quantum-chemistry-methods electronic-structure electronic-structure-calculations computational-chemistry density-functional-theory coupled-cluster greens-functions perturbation-theory hartree-fock many-body-perturbation-theory n-body-problem
Language:Fortran 24
aromanro / VQMCMolecule
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
computational physics wxwidgets wxwidgets-applications quantum-monte-carlo variational-monte-carlo quantum-mechanics quantum-chemistry quantum-chemistry-methods quantum-chemistry-programs fokker-planck langevin computational-physics quantum
Language:C++ 14
qcscine / nevpt2
QD-NEVPT2 program originally by Angeli, Cimiraglia and Malrieu with QCMaquis DMRG, Cholesky decomposition of integrals and OpenMOLCAS interface support. To be installed and run from OpenMolcas.
chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods
Language:Fortran 6
HyQD / coupled-cluster
Upstream coupled cluster code
quantum-chemistry quantum-chemistry-programs quantum-chemistry-methods nuclear-physics
Language:Python 4