TApplencourt / EMSL_Basis_Set_Exchange_LocalLinks
Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
☆16Updated 8 years ago
Alternatives and similar repositories for EMSL_Basis_Set_Exchange_Local
Users that are interested in EMSL_Basis_Set_Exchange_Local are comparing it to the libraries listed below
Sorting:
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆21Updated last week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Molecular kaleidoscope☆15Updated 7 years ago
- Syntax highlighting for Orca input files in vim☆15Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- ☆35Updated last month
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- code for single-ended and double-ended molecular GSM☆62Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Python Library for Automating Molecular Simulations☆84Updated this week
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆25Updated 3 years ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Updated 10 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 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 …☆16Updated last year