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Uquantchem: A versatile and easy to use quantum chemistry computational software
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 185, no 1, 415-421 p.Article in journal (Refereed) Published
Abstract [en]

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/DOWNLOADUQUANTCHEM/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 summary Program title: Uquantchem Catalogue identifier: AEQY_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEQY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 2082722. No. of bytes in distributed program, including test data, etc.: 15501085 Distribution format: tar.gz Programming 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 Bias libraries are required but are included in the distribution file. MP1 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.

Place, publisher, year, edition, pages
2014. Vol. 185, no 1, 415-421 p.
Keyword [en]
Quantum chemistry, DFT, Molecular Dynamics, Software
National Category
Natural Sciences Engineering and Technology
URN: urn:nbn:se:uu:diva-216051DOI: 10.1016/j.cpc.2013.09.014ISI: 000328666100042OAI: oai:DiVA.org:uu-216051DiVA: diva2:689251
Available from: 2014-01-20 Created: 2014-01-17 Last updated: 2014-12-01Bibliographically approved

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Souvatzis, Petros
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