LAS-USCCSD: A code to perform localized active space unitary selected coupled cluster calculations

Overview

This repository contains the necessary code to run LAS-USCCSD (Localized Actice Space Unitary Selected Coupled Cluster with Single and Double excitations) calculations. It includes modified versions of the mrh and QLAS-UCCSD libraries tailored for specific computational tasks.

Prerequisites

Before running the calculations, ensure you have the correct environment set up. This code is designed to run in a specific computational environment, which can be replicated using the environment.yml file provided in this repository.

Setting Up Your Environment

To create an environment with the necessary dependencies, use the following command with Conda:

conda env create -f environment.yml

conda activate <env_name>