peterspackman / occLinks
Open Computational Chemistry in C++
☆19Updated last week
Alternatives and similar repositories for occ
Users that are interested in occ are comparing it to the libraries listed below
Sorting:
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- ☆20Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- Tool for finding atomic environments in crystal structures☆21Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- I can't believe it's NonAbelian!☆22Updated 2 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- General Reference Configuration Interaction package☆14Updated 3 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- adcc: Seamlessly connect your program to ADC☆36Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- ☆31Updated 5 years ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- GUI4dft - first free SIESTA oriented GUI☆25Updated last week
- Coupled-cluster package written in Python.☆40Updated last month
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated 3 months ago
- TREX I/O library☆51Updated this week
- Pythonic electronic structure theory.☆17Updated 3 weeks ago
- ab-Initio Configuration Sampling tool kit (abICS)☆17Updated 3 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago