Natural-orbital Functional based on PySCF
☆11Aug 27, 2024Updated 2 years ago
Alternatives and similar repositories for pyNOF
Users that are interested in pyNOF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 3 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 7 months ago
- pyblock3: an efficient python block-sparse tensor library☆30Mar 18, 2026Updated 5 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated last month
- An MPO-based DMRG code for Quantum Chemistry☆15Jul 11, 2018Updated 8 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆29Jun 4, 2026Updated 2 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- ☆10Sep 27, 2024Updated last year
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆14Oct 7, 2019Updated 6 years ago
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 4 months ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆54Aug 25, 2026Updated last week
- Generate isosurface from density data☆15Aug 25, 2026Updated last week
- Main repository for the CP-PAW code☆12Aug 16, 2026Updated 2 weeks ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 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
- QuAcK: a software for emerging quantum electronic structure methods☆34Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years 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.
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 3 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Brilliantly Advanced General Electronic-structure Library☆124Mar 31, 2025Updated last year
- ☆19Jul 25, 2022Updated 4 years 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
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- ☆30Jul 15, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- ☆41Feb 4, 2026Updated 6 months ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 11 months ago
- Very Accurate Multiresolution Python Routines☆15Aug 11, 2026Updated 3 weeks ago