ekwan / JprogdynLinks
Quasiclassical and classical dynamics with Gaussian
☆12Updated 4 years ago
Alternatives and similar repositories for Jprogdyn
Users that are interested in Jprogdyn are comparing it to the libraries listed below
Sorting:
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- ☆14Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆15Updated this week
- Program for revealing non-covalent interactions☆34Updated 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 10 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated 2 weeks ago
- energetic sorting of conformer rotamer ensembles☆10Updated 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…☆42Updated 4 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- Extended conductor-like polarizable continuum solvation model☆20Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆42Updated this week
- ☆18Updated 6 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- code for ZStruct-2☆14Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago