PCMSolver / pcmsolverLinks
An API for the Polarizable Continuum Model
☆33Updated 2 years ago
Alternatives and similar repositories for pcmsolver
Users that are interested in pcmsolver are comparing it to the libraries listed below
Sorting:
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last week
- Numerical integration grid for molecules.☆50Updated 8 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Many-body dispersion library☆55Updated 8 months ago
- Coupled-cluster package written in Python.☆40Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- Fast continuum solvation based on domain decomposition☆23Updated 2 weeks ago
- C++ and Python library for Polarizable Embedding☆22Updated 9 months ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- MolSSI Integral Reference Project☆25Updated 4 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Geometrical Counter-Poise Correction☆11Updated 7 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 4 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆25Updated 2 months ago
- Reusable DFT Grids for the Masses☆16Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- ☆44Updated 2 weeks ago
- TREX I/O library☆51Updated this week
- Open Source Exascale Computational Chemistry Software☆25Updated this week
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- adcc: Seamlessly connect your program to ADC☆36Updated this week
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆49Updated 8 months ago