/miniccpy

Small package for spinorbital implementations of coupled-cluster methods for molecular systems.

Primary LanguagePython

MiniCCpy A small spinorbital coupled-cluster package written in Python.

image

Image from: https://nucleartalent.github.io/ManyBody2018/doc/pub/CCM/html/CCM.html

Overview

This package contains a small set of spinorbital coupled-cluster codes. Miniccpy uses PySCF to perform SCF calculations (e.g., RHF/ROHF/UHF) and obtains the reference state along with one- and two-body molecular orbital integrals through a native interface.

The main purpose of this package is for fun! However, it can also be useful for understanding the basics of deriving and implementing the simplest spinorbital form of high-level coupled-cluster methods.

In making this package, I took some of the layout from the excellent code pdaggerq from Prof. Eugene DePrince's group at Florida State University.

Installation

Affiliated with Piecuch Group at MSU (https://www2.chemistry.msu.edu/faculty/piecuch/)