Principal Interacting Orbital analysis for python 3
☆10Oct 29, 2023Updated 2 years ago
Alternatives and similar repositories for PIO-py3
Users that are interested in PIO-py3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated 2 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 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
- 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.
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆15May 16, 2026Updated 5 months ago
- ☆10Sep 27, 2024Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- ☆12Jun 26, 2022Updated 4 years ago
- Main repository for the CP-PAW code☆14Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 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 4 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 4 years ago
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 7 years ago
- ☆23Mar 11, 2023Updated 3 years ago
- ⌨《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
- ☆41Feb 4, 2026Updated 8 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.
- Ab initio quantum chemistry in Rust from scratch☆17Updated this week
- ☆19Jul 25, 2022Updated 4 years ago
- C++ and Python library for Polarizable Embedding☆24Apr 27, 2026Updated 5 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated last year
- MRH's research code☆34Updated this week
- ☆21Updated this week
- Modular computation tool chain library☆23Updated this week
- ☆11Feb 13, 2025Updated last year
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 9 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Modern Fortran command line parser, implemented with OOP.☆23Aug 17, 2024Updated 2 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- A generic implementation of tensor einsum in Fortran.☆30Jan 29, 2021Updated 5 years ago
- A Python package for wave function-based quantum embedding☆50Updated this week
- Hamiltonian generator and several algorithms, including TBA, ED, CPT/VCA and DMRG, etc.☆41Mar 23, 2023Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago