ddsolvation / ddXLinks
Fast continuum solvation based on domain decomposition
☆25Updated last week
Alternatives and similar repositories for ddX
Users that are interested in ddX are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆31Updated last month
- A Python script for rendering cube files generated by Psi4☆19Updated 7 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆27Updated 7 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 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…☆45Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 6 months ago
- Make better chemistry documentation!☆15Updated 11 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- Extended conductor-like polarizable continuum solvation model☆21Updated 8 months ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated last month
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆36Updated this week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Geometrical Counter-Poise Correction☆13Updated 11 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- A simple cube file viewer based on pythreejs☆25Updated 2 years 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 last year
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14Updated 7 years ago
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last month