loriab / qcdbLinks
Databases and Interoperability in Quantum Chemistry
☆13Updated 7 years ago
Alternatives and similar repositories for qcdb
Users that are interested in qcdb are comparing it to the libraries listed below
Sorting:
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 weeks ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- ☆21Updated this week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆57Updated 2 months ago
- Symbiotic computational chemistry; Public repository.☆20Updated 7 years ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Winter is coming...☆12Updated 6 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Gauge-including magnetically induced currents.☆31Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated last year
- 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
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆22Updated 2 years ago
- ☆14Updated last year
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- Many-body dispersion library☆56Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- Molecular structure optimizer☆125Updated 2 years ago
- Python program for aggregation and reaction☆23Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago