peverati / ACCDBLinks
A Computational Chemistry DataBase
☆42Updated 4 years ago
Alternatives and similar repositories for ACCDB
Users that are interested in ACCDB are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated 2 weeks ago
- ☆31Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆19Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Tracking citations of atomistic simulation engines☆24Updated this week
- Fast continuum solvation based on domain decomposition☆24Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆101Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆42Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- ☆61Updated 2 months ago
- python workflow toolkit☆43Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated 2 months ago