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

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-UQUANTCHEM/DOWNLOAD-UQUANTCHEM/DOWNLOAD-SITE-UQUANTCHEM.html)  [1]. Together with a presentation of the different capabilities of the uquantchem code and a more technical discussion 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.Program summaryProgram title: UquantchemCatalogue identifier: AEQY_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQY_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GNU General Public License version 3No. of lines in distributed program, including test data, etc.: 2082722No. of bytes in distributed program, including test data, etc.: 15501085Distribution format: tar.gzProgramming language: Fortran90.Computer: The program should work on any system with a F90 compiler. The code has been tested with the Intel and gfortran compilers.Operating system: Unix/Linux.Has the code been vectorized or parallelized?: The distribution file contains both a serial and a parallel version of the program. Number of processors used, 2–2000.RAM: 2 GB for molecules consisting of <10 atoms.Classification: 16.10.External routines: The Lapack and Blas libraries are required but are included in the distribution file. MPI is required for the parallel version.Nature of problem:Electronic structure, total energy and force calculation of molecules.Solution method:Basis-set expansion in terms of contracted Gaussian functions is used to solve the Hartree–Fock or the Kohn–Sham equations self consistently.Running time:From a couple of seconds up to several days depending on the size of the molecule, the level of theory used and the number of processors used.