TApplencourt / EMSL_Basis_Set_Exchange_LocalView external linksLinks
Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
☆16Aug 8, 2017Updated 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:
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated last week
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 5 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Feb 1, 2024Updated 2 years ago
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 7 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 21, 2020Updated 5 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 8 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 8 months ago
- Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein☆13Mar 26, 2025Updated 10 months ago
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆15Jan 23, 2026Updated 3 weeks ago
- ☆15Oct 9, 2025Updated 4 months ago
- Quantum Refinement Module☆30Jan 13, 2026Updated last month
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated this week
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated last month
- A python module for manipulating cartesian and internal coordinates.☆86Jan 26, 2026Updated 2 weeks ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Computer-Aided Process Planner (CAPP) for Synthetic Biology Research☆11Jun 1, 2021Updated 4 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated 8 months ago
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 9 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 7 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆20Feb 5, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Systematic force field optimization.☆157Dec 2, 2024Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Feb 11, 2025Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last week
- A Schema for Quantum Chemistry☆104Nov 30, 2022Updated 3 years ago