aoleynichenko / minichem
A very simple quantum chemistry program
☆9Updated 6 years ago
Alternatives and similar repositories for minichem:
Users that are interested in minichem are comparing it to the libraries listed below
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 2 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆19Updated last year
- Pythonic electronic structure theory.☆13Updated this week
- Library for local orbital scaling correction (LOSC).☆16Updated 6 months ago
- Dyson equation solvers for electron propagator methods☆10Updated last month
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated 3 months ago
- GMTKN test sets in python☆10Updated 3 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
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 3 years ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 5 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆18Updated 8 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆16Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆19Updated 7 months ago
- Geometrical Counter-Poise Correction☆11Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 7 months ago
- Reusable DFT Grids for the Masses☆14Updated last year
- Hartree-Fock Python☆17Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Benchmark data for density-functional theory method development.☆14Updated 4 months ago
- Main repository for the CP-PAW code☆11Updated last month
- ☆19Updated last month