cyllab / ccinputLinks
Computational Chemistry Input Generator
☆50Updated 2 months ago
Alternatives and similar repositories for ccinput
Users that are interested in ccinput are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Python program for aggregation and reaction☆23Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Quantum Chemistry Web Platform☆71Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated last month
- ☆61Updated 5 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- Flexible storage of chemical topology for molecular simulation☆67Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 6 months ago
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Fast continuum solvation based on domain decomposition☆26Updated last month
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Molecular structure optimizer☆127Updated 3 years ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆31Updated this week