RMeli / irc
Transfrormation between Cartesian coordinates and redundant internal coordinates
☆22Updated 2 years ago
Alternatives and similar repositories for irc:
Users that are interested in irc are comparing it to the libraries listed below
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 8 months ago
- Fast continuum solvation based on domain decomposition☆21Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- Basis set optimization library for quantum chemistry☆33Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated last month
- A Python script for rendering cube files generated by Psi4☆16Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 7 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated last month
- An API for the Polarizable Continuum Model☆33Updated last year
- Computational Chemistry Input Generator☆43Updated 2 months ago
- Training and evaluating machine learning models for atomistic systems.☆22Updated this week
- C++ and Python library for Polarizable Embedding☆22Updated 5 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- ☆11Updated 8 months ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆26Updated 2 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 5 months ago