Automated workflow to predict multireference character of molecules in quantum chemistry calculation
☆23Nov 3, 2022Updated 3 years ago
Alternatives and similar repositories for MultirefPredict
Users that are interested in MultirefPredict are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
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
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Implementation of a machine learned density functional☆39Jun 17, 2024Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- 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.
- This library tackles the construction and efficient execution of computational chemistry workflows☆54Feb 1, 2024Updated 2 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 2 months ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 4 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆201Sep 16, 2026Updated 3 weeks ago
- Getting started docs, examples, tutorials, and use cases.