zorkzou / G2C4Links
An interface program between Gaussian and CFour.
☆13Updated last year
Alternatives and similar repositories for G2C4
Users that are interested in G2C4 are comparing it to the libraries listed below
Sorting:
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆10Updated 3 years ago
- A build recipe for Multiwfn on MacOS☆31Updated 2 weeks ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 9 months ago
- ☆30Updated last year
- ☆15Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- ☆19Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Fitting potential energy surface using monomial symmetrization approach☆13Updated 7 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated 11 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 3 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated 10 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- A homebrew formula for Multiwfn☆16Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆17Updated 4 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 2 years ago