quantum-chemistry-methods

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

HyQD / coupled-cluster

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Upstream coupled cluster code

quantum-chemistry quantum-chemistry-programs nuclear-physics quantum-chemistry-methods

Updated May 5, 2023
Python

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quantum-chemistry-methods

Here are 6 public repositories matching this topic...

QC-Edu / IntroQM

qcscine / qcmaquis

pfloos / QuAcK

aromanro / VQMCMolecule

qcscine / nevpt2

HyQD / coupled-cluster

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