Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aeqy_v1_0.tar.gz(15137 Kbytes)
Manuscript Title: Uquantchem: A versatile and easy to use Quantum Chemistry Computational Software.
Authors: Petros Souvatzis
Program title: Uquantchem
Catalogue identifier: AEQY_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)415
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 vectorised 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.
Keywords: Quantum chemistry, DFT, Molecular Dynamics, Software.
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.