Using a Non-Product Quadrature Grid to Compute the Vibrational Spectrum of C2H4

Details Using a Non-Product Quadrature Grid to Compute the Vibrational Spectrum of C2H4 Using a Non-Product Quadrature Grid to Compute the Vibrational Spectrum of C2H4

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..conferi09a&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Physics

Theory

Scientific paper

We present an accurate 12-D basis set calculation of the lowest 100 energy levels of the C2H4 molecule. A Smolyak non-product quadrature grid, a pruned product basis set, and the Lanczos algorithm are used.
This scheme allows one to reduce the size of the
basis set by almost 7 orders of magnitude (from 9× 1012 to 1.3× 106)
and the size of the quadrature grid by almost 6 orders of magnitude (from 5.6× 1013 to 1.52 × 108). Basis pruning and the nonproduct quadrature grid therefore enable us to solve a problem, numerically exactly,
that would be impossible without these tools.

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