Using ScalIT for Performing Accurate Rovibrational Spectroscopy Calculations for Triatomic Molecules: A Practical Guide
Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=50606#.VEdC21fHRK0 Author(s) Corey Petty , Bill Poirier Affiliation(s) Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA . ABSTRACT This paper presents a practical guide for use of the ScalIT software package to perform highly accurate bound rovibrational spectroscopy calculations for triatomic molecules. At its core, ScalIT serves as a massively scalable iterative sparse matrix solver, while assisting modules serve to create rovibrational Hamiltonian matrices, and analyze computed energy levels (eigenvalues) and wavefunctions (eigenvectors). Some of the methods incorporated into the package...