Uquantchem: A versatile and easy to use Quantum Chemistry Computational Software

TL;DR

UQUANTCHEM is a versatile, user-friendly quantum chemistry software supporting a wide range of methods from Hartree-Fock to advanced molecular dynamics and quantum Monte Carlo, with parallelization for scalable performance.

Contribution

It introduces a new, open-source quantum chemistry package with extensive capabilities, user-friendly defaults, and MPI parallelization for efficient large-scale computations.

Findings

Supports diverse quantum chemistry methods including XL-BOMD and DMC.

Demonstrates good scalability with computational nodes.

Provides a user-friendly interface with default settings.

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. Together with a presentation of the different capabilities of the uquantchem code and a more technical discus- sion on how these capabilities have been implemented, a presentation of the user-friendly aspect of the package on the basis of the large number of default settings will also be presented. Furthermore, since the code has been parallelized within the framework of the message passing interface (MPI), the timing of some benchmark calculations are reported to illustrate how the code scales with the number of computational nodes for different levels of chemical theory.