A class for conversion between zmatrices and cartesian coordinates
☆34May 5, 2020Updated 5 years ago
Alternatives and similar repositories for zmatrix
Users that are interested in zmatrix are comparing it to the libraries listed below
Sorting:
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 2 years ago
- ☆26Jul 30, 2025Updated 7 months ago
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- tmQM dataset files☆66Mar 17, 2025Updated 11 months ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- ☆21Jan 16, 2026Updated last month
- ☆21Mar 14, 2023Updated 2 years ago
- ☆10Mar 29, 2023Updated 2 years ago
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 4 years ago
- Open source graphical interface to various DFT/Quantum chemistry codes☆19Dec 8, 2022Updated 3 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- Parsers and algorithms for computational chemistry logfiles☆393Updated this week
- ☆12Sep 9, 2020Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29May 13, 2025Updated 9 months ago
- Molecular frequency-dependent response properties for arbitrary operators