MOLFDIR / MOLFDIR
Program for Molecular Fock Dirac calculations
☆12Updated 4 years ago
Alternatives and similar repositories for MOLFDIR:
Users that are interested in MOLFDIR are comparing it to the libraries listed below
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- optking: A molecular geometry optimization program☆23Updated last month
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- A modern C++ library for high-performance configuration interaction methods☆16Updated 2 weeks ago
- GMTKN test sets in python☆10Updated 3 years ago
- Geometrical Counter-Poise Correction☆11Updated 4 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- A very simple quantum chemistry program☆9Updated 6 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 4 months ago
- Reusable DFT Grids for the Masses☆15Updated last year
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- Donostia Natural Orbital Functional Software☆18Updated 3 months ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- MultiResolution Chemistry☆31Updated last month
- Pythonic electronic structure theory.☆15Updated this week
- Repository for PseudopotentialLibrary.org website and database☆14Updated 8 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆19Updated last year
- Dyson equation solvers for electron propagator methods☆10Updated 3 months ago