quantum-chemistry-methods

Here are 2 public repositories matching this topic...

pfloos / QuAcK

QuAcK: a software for emerging quantum electronic structure methods

quantum-mechanics density-functional-theory computational-chemistry quantum-chemistry quantum-chemistry-programs hartree-fock greens-functions electronic-structure electronic-structure-calculations many-body-perturbation-theory perturbation-theory coupled-cluster quantum-chemistry-methods quantum-chemistry-packages n-body-problem

Updated Dec 19, 2024
Fortran

qcscine / nevpt2

Star

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

Updated Feb 26, 2021
Fortran

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