patonlab / pyDFTD3Links
Python version of Grimme's D3-dispersion correction for Gaussian input/output
☆17Updated 3 years ago
Alternatives and similar repositories for pyDFTD3
Users that are interested in pyDFTD3 are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last week
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Electronegativity equilibration model for atomic partial charges☆20Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- optking: A molecular geometry optimization program☆23Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Fast continuum solvation based on domain decomposition☆25Updated last month
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Updated 5 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- Learning Machine Learning☆14Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- Tracking citations of atomistic simulation engines☆24Updated last week
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Geometrical Counter-Poise Correction☆12Updated 10 months ago
- Computational chemistry with free and open source software☆17Updated 3 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆22Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- molecular point group symmetry lib☆11Updated 9 months ago
- ☆23Updated this week