Uquantchem: A versatile and easy to use quantum chemistry computational software

Published: 01-01-2014| Version 1 | DOI: 10.17632/5pxs4ggx9s.1
Contributor:
Petros Souvatzis

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree–Fock calculations to state of the art First principles Extended Lagrangian Born–Oppenheimer Molecular Dynamics (XL-BOMD) and diffusion quantum Monte Carlo (DMC). The UQUANTCHEM package is distributed under the general public license and can be directly downloaded from the code web-site (http://www.anst.uu.se/pesou087/DOWNLOAD-UQU... Title of program: Uquantchem Catalogue Id: AEQY_v1_0 Nature of problem Electronic structure, total energy and force calculation of molecules. Versions of this program held in the CPC repository in Mendeley Data AEQY_v1_0; Uquantchem; 10.1016/j.cpc.2013.09.014

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