ValeevGroup / mpqcLinks
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
☆71Updated last year
Alternatives and similar repositories for mpqc
Users that are interested in mpqc are comparing it to the libraries listed below
Sorting:
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- ERKALE -- HF/DFT from Hel☆50Updated last month
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- MolSSI Integral Reference Project☆25Updated 4 years ago
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆62Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last week
- Brilliantly Advanced General Electronic-structure Library☆107Updated 3 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Open source stochastic quantum chemistry☆76Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- ☆44Updated this week
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆155Updated last year
- Numerical integration grid for molecules.☆50Updated 9 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- TREX I/O library☆54Updated this week
- MPI parallelization for PySCF☆34Updated 8 months ago
- Quantum Package : a programming environment for wave function methods☆74Updated 2 weeks ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆164Updated 3 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 weeks ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated this week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆60Updated 2 years ago
- ☆58Updated 2 weeks ago
- Coupled-cluster package written in Python.☆41Updated last month
- An optimized libcint branch for X86 architecture☆29Updated 2 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆23Updated last year
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆80Updated 6 months ago
- A Schema for Quantum Chemistry☆99Updated 2 years ago