jmsolano / denstoolkitLinks
DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.
☆18Updated 2 weeks ago
Alternatives and similar repositories for denstoolkit
Users that are interested in denstoolkit are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Tracking citations of atomistic simulation engines☆23Updated last week
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- 2017-09-26 Linux source.☆14Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- 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
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- ☆26Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- A software for automating materials science computations☆31Updated 2 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 5 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Quick tools for materials chemistry☆18Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 7 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆15Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆18Updated 6 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 11 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- ☆30Updated last year
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 months ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Tutorials showcasing various capabilities of Libra☆23Updated this week
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago