ddsolvation / ddXLinks
Fast continuum solvation based on domain decomposition
☆26Updated 2 months ago
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 5 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆36Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- 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
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 2 months ago
- Geometrical Counter-Poise Correction☆13Updated last year
- Tight Binding Machine Learning Toolkit☆45Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- 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
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 3 weeks ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 11 months ago
- Make better chemistry documentation!☆15Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 4 months ago