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.
☆29Jun 4, 2026Updated 4 months ago
Alternatives and similar repositories for EzReson
Users that are interested in EzReson are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆15May 16, 2026Updated 5 months ago
- pyblock3: an efficient python block-sparse tensor library☆30Sep 17, 2026Updated last month
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆81Oct 18, 2026Updated last week
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 9 months ago
- Gauge-including magnetically induced currents.☆34Dec 7, 2023Updated 2 years ago
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- ☆41Feb 4, 2026Updated 8 months ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- ☆30Oct 22, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Python program for aggregation and reaction☆25Oct 21, 2026Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 5 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆10Sep 27, 2024Updated 2 years ago
- Principal Interacting Orbital analysis for python 3☆10Oct 29, 2023Updated 3 years ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆128Oct 7, 2026Updated 3 weeks ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated 2 years ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated 3 months ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months 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
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Ab Initio Energies☆10Aug 3, 2026Updated 2 months ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆50Apr 23, 2026Updated 6 months ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- ☆13Aug 5, 2025Updated 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 3 years ago
- for Quantum Crystallography☆32Updated this week
- ⌨《Fortran语言实战》是一份由Fortran爱好者（Fortran-Fans）社区驱动的Fortran语言编程实战教程。☆47Dec 29, 2023Updated 2 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- 《现代量子化学》汉化版☆199Sep 8, 2026Updated last month
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆31Jan 22, 2026Updated 9 months ago
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 6 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 4 months ago
- Program for revealing non-covalent interactions☆38Oct 21, 2022Updated 4 years ago