geem-lab / pnictogenLinks
⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
☆17Updated 6 years ago
Alternatives and similar repositories for pnictogen
Users that are interested in pnictogen are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- ☆23Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- molecular point group symmetry lib☆13Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 2 weeks ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆25Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆22Updated 9 months ago
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Learning Machine Learning☆14Updated 2 years ago
- Python interface for Q-Chem☆24Updated 3 months ago
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- A Framework for Database Accelerated Quantum Chemistry☆10Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago