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Search results for c plus plus quantum chemistry
c-plus-plus
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quantum-chemistry
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23 search results found
Psi4
⭐
875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Qmcpack
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273
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
Sparrow
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71
Block2 Preview
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51
Efficient parallel quantum chemistry DMRG in MPO formalism
Forte
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46
Dftcxx
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45
C++ based DFT program for educational purposes
Hartreefock
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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
Gqcp
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29
The Ghent Quantum Chemistry Package for electronic structure calculations
Hfcxx
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25
Hartree-Fock C++ code
Serenity
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24
The release-only repository of the subsystem focused quantum chemistry code Serenity
Qcmaquis
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20
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
Cppe
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18
C++ and Python library for Polarizable Embedding
Readuct
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16
Openrdm
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16
An open-source library for reduced-density matrix-based analysis and computation
Vqmcmolecule
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11
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
Qppcad
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8
molecule and crystal editor written in c++
Integratorxx
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8
Reusable DFT Grids for the Masses
Cc4s
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7
Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
Cpp D4
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6
C++ port of DFT-D4
Orbitalperturbation
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6
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
Ht Grouper
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6
Hardware-tailored grouping for Pauli measurements
Utilities
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6
Occ
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5
Open Computational Chemistry in C++
Rho2_ops
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5
Given the 2-RDM matrix in primitives and the gaussian primitives basis, RHO2_OPS can compute Intracule, Extracule, and Total Position Spread.
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1-23 of 23 search results
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