patonlab / pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
☆17Updated 2 years ago
Alternatives and similar repositories for pyDFTD3:
Users that are interested in pyDFTD3 are comparing it to the libraries listed below
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Electronegativity equilibration model for atomic partial charges☆18Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- Tracking citations of atomistic simulation engines☆20Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- ☆26Updated this week
- Tight Binding Machine Learning Toolkit☆38Updated 2 weeks ago
- Solvent accessible surface area calculation☆17Updated last month
- Python program for aggregation and reaction☆21Updated 7 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 10 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 2 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 10 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 …☆14Updated 8 months ago
- molecular point group symmetry lib☆11Updated 4 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- ☆20Updated this week
- Automatic MR based on PySCF☆13Updated this week
- quantum chemistry common driver and databases☆17Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 weeks ago