Published October 28, 2021
| Version v1
Software
Open
Alchemical CPHF perturbator
Description
This repository contains the subroutines for the CPHF evaluation of alchemical derivatives and alchemical forces.
The code contained is made available to the public audience, free of charge.
The code works using PySCF v. 1.7.6 - accessed February 2021( https://pyscf.org/ ), no support for later version is guaranteed.
This can be consider a research code supplementary to the paper "Alchemical geometry relaxation" by Giorgio Domenichini and O.Anatole von Lilienfeld.
Files
Tutorial.ipynb
Files
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