MolSSI / MIRP
MolSSI Integral Reference Project
☆25Updated 4 years ago
Alternatives and similar repositories for MIRP:
Users that are interested in MIRP are comparing it to the libraries listed below
- optking: A molecular geometry optimization program☆23Updated last month
- An API for the Polarizable Continuum Model☆33Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated 3 weeks ago
- TREX I/O library☆49Updated 3 months ago
- Numerical integration grid for molecules.☆49Updated 5 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 9 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Coupled-cluster package written in Python.☆38Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 10 months ago
- Reusable DFT Grids for the Masses☆16Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated last month
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆22Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 11 months ago
- Many-body dispersion library☆54Updated 6 months ago
- adcc: Seamlessly connect your program to ADC☆35Updated this week
- ☆43Updated last week
- Yet Another extended Hueckel Molecular Orbital Package☆22Updated 2 weeks ago
- Developer repository for the LATTE code☆41Updated this week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆33Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆47Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated this week
- 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
- MultiResolution Chemistry☆31Updated this week
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 2 months ago