faccts / orca-external-toolsLinks
This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
☆37Updated 2 weeks ago
Alternatives and similar repositories for orca-external-tools
Users that are interested in orca-external-tools are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Make better chemistry documentation!☆15Updated last year
- A Computational Chemistry DataBase☆45Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated 2 weeks ago
- Extended conductor-like polarizable continuum solvation model☆23Updated 10 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated last week
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- python workflow toolkit☆43Updated last month
- MLP training for molecular systems☆55Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 2 months ago
- ☆27Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated last week
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago