SYVA: A program to analyze symmetry of molecules based on vector algebra

Published: 16 February 2017| Version 1 | DOI: 10.17632/xd4g8hyjf2.1
Contributors:
László Gyevi-Nagy,
Gyula Tasi

Description

Symmetry is a useful concept in physics and chemistry. It can be used to find out some simple properties of a molecule or simplify complex calculations. In this paper a simple vector algebraic method is described to determine all symmetry elements of an arbitrary molecule. To carry out the symmetry analysis, a program has been written, which is also capable of generating the framework group of the molecule, reveal the symmetry properties of normal modes of vibration and symmetrize the structure. To demonstrate the capabilities of the program, it is compared to other common widely used stand-alone symmetry analyzer (SYMMOL, Symmetrizer) and molecular modeling (NWChem, ORCA, MRCC) software. SYVA can generate input files for molecular modeling programs, e.g. Gaussian, using precisely symmetrized molecular structures. Possible applications are also demonstrated by integrating SYVA with the GAMESS and MRCC software.

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