yangwangmadrid / EzResonView external linksLinks
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
☆28Apr 13, 2023Updated 2 years ago
Alternatives and similar repositories for EzReson
Users that are interested in EzReson are comparing it to the libraries listed below
Sorting:
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- ☆10Sep 27, 2024Updated last year
- Ab Initio Energies☆10Nov 22, 2025Updated 2 months ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 3 weeks ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 6 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- A wrapper to run xtb inside Gaussian.☆26Aug 18, 2020Updated 5 years ago
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- Automatic MR based on PySCF☆16Jan 25, 2026Updated 2 weeks ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 9 months ago
- 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
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆13Oct 29, 2025Updated 3 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆17Jul 4, 2024Updated last year
- ☆19Jul 25, 2022Updated 3 years ago
- ☆29Jul 15, 2025Updated 6 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- Gauge-including magnetically induced currents.☆31Dec 7, 2023Updated 2 years ago
- Program for revealing non-covalent interactions☆35Oct 21, 2022Updated 3 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- pyblock3: an efficient python block-sparse tensor library☆29Aug 8, 2025Updated 6 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆21Nov 27, 2020Updated 5 years ago
- 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
- Donostia Natural Orbital Functional Software☆22Jan 22, 2026Updated 3 weeks ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆64Feb 6, 2026Updated last week
- ☆45Oct 5, 2024Updated last year
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- A library of density matrix embedding theory (DMET).☆38Jan 26, 2025Updated last year
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 10 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- for Quantum Crystallography☆27Dec 10, 2025Updated 2 months ago
- Python program for aggregation and reaction☆23Oct 6, 2024Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆26Jan 22, 2026Updated 3 weeks ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago