igor-1982 / xDH4GauView external linksLinks
A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)
☆15Sep 21, 2022Updated 3 years ago
Alternatives and similar repositories for xDH4Gau
Users that are interested in xDH4Gau are comparing it to the libraries listed below
Sorting:
- ☆10Sep 27, 2024Updated last year
- ☆29Jul 15, 2025Updated 6 months ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Automatic MR based on PySCF☆16Jan 25, 2026Updated 2 weeks ago
- A Universal Neural Network Solver for The Schrödinger Equation☆10Dec 3, 2024Updated last year
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Sep 26, 2024Updated last year
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 2 years ago
- TD-DMRG and VHCI package☆10Jul 24, 2025Updated 6 months ago
- Ab Initio Energies☆10Nov 22, 2025Updated 2 months ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Multi-collinear functional☆10Mar 2, 2025Updated 11 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 6 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- A Computational Chemistry DataBase☆45Jun 28, 2021Updated 4 years ago
- 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
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- ☆39Feb 4, 2026Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆20Feb 5, 2026Updated last week
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆14May 26, 2025Updated 8 months ago
- ☆39Jul 20, 2019Updated 6 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated 6 months ago
- ☆19Jul 25, 2022Updated 3 years ago
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 years ago
- ☆17May 20, 2025Updated 8 months ago
- eXtended Equivairant Graph Neural Network☆14Jul 23, 2025Updated 6 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Donostia Natural Orbital Functional Software☆22Jan 22, 2026Updated 3 weeks ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- ☆45Oct 5, 2024Updated last year
- A library of density matrix embedding theory (DMET).☆38Jan 26, 2025Updated last year
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago