Two recently developed methods for solving the molecular vibrational Schrödinger equation, namely, the parallel vibrational multiple window configuration interaction and the vibrational mean field configuration interaction, are presented and compared on the same potential energy surface of ethylene oxide, . It is demonstrated on this heptatomic system with strong resonances that both approaches converge towards the same fundamental frequencies. This confirms their ability to tackle the vibrational problem of large molecules for which full configuration interaction calculations are not tractable.
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See EPAPS Document No. E-JCPSA6-127-005741 for the CCSD(T)/cc-pVTZ quadratic force constants and B3LYP/6-31+G(d,p) cubic and quartic force constants of ethylene oxide. This document can be reached through a direct link in the online article’s HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
© 2007 American Institute of Physics.
2007
American Institute of Physics
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