https://github.com/DominikLindorfer/Multi-FED-FCD

Implementation of FED, FCD and the Multi-FED-FCD Scheme using PySCF
https://github.com/DominikLindorfer/Multi-FED-FCD

Last synced: 3 months ago
JSON representation

Implementation of FED, FCD and the Multi-FED-FCD Scheme using PySCF

• Host: GitHub
• URL: https://github.com/DominikLindorfer/Multi-FED-FCD
• Owner: DominikLindorfer
• Created: 2020-02-04T08:04:34.000Z (almost 5 years ago)
• Default Branch: master
• Last Pushed: 2022-04-29T06:23:20.000Z (over 2 years ago)
• Last Synced: 2024-06-29T12:33:32.209Z (5 months ago)
• Language: Python
• Homepage:
• Size: 3.81 MB
• Stars: 5
• Watchers: 2
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# Multi-FED-FCD

Implementation of the Fragment-Excitation-Difference (FED), Fragment-Charge-Difference (FCD) and the Multi-FED-FCD Scheme using the Open-Source Quantum-Chemistry Framework PySCF

![Screenshot from 2021-11-08 21-17-49](https://user-images.githubusercontent.com/21077042/140812038-8b1fc866-fcf4-46d3-b444-f2efcf81fa51.png)

## This is a work-in-progress project!

The FED-Scheme is built using the Hsu J. Phys. Chem. 2008 paper.

The FCD-Scheme is built using the Voityuk J. Phys. Chem 2002 paper.

The Multi-FED-FCD-Scheme is built using the Mennucci Photosynth. Res. 2018 paper.