Programs in Physics & Physical Chemistry
|[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.|
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.
Basis-set expansion in terms of contracted gaussian functions is used to solve the Hartree-Fock or the Kohn-Sham equations self consistently.
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.
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