fevangelista / vmd_cube
A Python script for rendering cube files generated by Psi4
☆17Updated 3 weeks 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
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Fast continuum solvation based on domain decomposition☆23Updated last week
- 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
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- QM/MM Study Group☆14Updated 6 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆21Updated 4 years ago
- Let's benchmark quantum chemistry packages!☆19Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated last week
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆29Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated 3 months 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 2 months ago
- Learning Machine Learning☆14Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- Extended conductor-like polarizable continuum solvation model☆19Updated last month
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago