fevangelista / vmd_cube
A Python script for rendering cube files generated by Psi4
☆17Updated 2 months ago
Alternatives and similar repositories for vmd_cube:
Users that are interested in vmd_cube are comparing it to the libraries listed below
- A simple cube file viewer based on pythreejs☆24Updated last year
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 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 …☆13Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated this week
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 9 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- Learning Machine Learning☆15Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 7 months ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last week
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆49Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆27Updated 6 months ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated last month
- Quick Reaction Coordinate using Python☆38Updated 8 months 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
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- QM/MM Study Group☆14Updated 6 years ago