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

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, revealing the symmetry properties of normal modes of vibration and symmetrizing 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.Program summaryProgram Title: SYVAProgram Files doi: http://dx.doi.org/10.17632/xd4g8hyjf2.1 Licensing provisions: GNU GPLv3Nature of problem: Determination of molecular symmetry elements and symmetry related properties, such as symmetries of vibrational normal modes, framework group, etc.Solution method: Vector algebraic solution (reflections and rotations) for the generation of symmetry operations, symmetry elements and symmetrization, matrix representation theory for the symmetries of vibrational normal modes.Unusual features: The program can determine the framework group of molecules, the symmetries of vibrational normal modes and symmetrize the geometry.