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dc.contributor.authorBrown, James
dc.date.accessioned2018-01-10T16:12:13Z
dc.date.available2018-01-10T16:12:13Z
dc.date.issued2016-08-16
dc.identifier.otherhttp://dx.doi.org/10.1063/1.4963916
dc.identifier.urihttp://hdl.handle.net/1974/23826
dc.description.abstractWe demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a seven-atom molecule) with convergence errors less than 0.01 cm−1. This is done by beginning with a small basis and expanding it to include product basis functions that are deemed to be important. For ethylene oxide a basis with fewer than 3 × 106 functions is large enough. Because the resulting basis has no exploitable structure we use a mapping to evaluate the matrix-vector products required to use an iterative eigensolver. The expanded basis is compared to bases obtained from pre-determined pruning condition. Similar calculations are presented for molecules with 3, 4, 5, and 6 atoms. For the 6-atom molecule, CH3CH, the required expanded basis has about 106 000 functions and is about an order of magnitude smaller than bases made with a pre-determined pruning condition.en_US
dc.language.isoenen_US
dc.subjectIterative Eigensolveren_US
dc.subjectVibrational Energy Levelsen_US
dc.subjectSeven Atomsen_US
dc.titleUsing an Expanding Nondirect Product Harmonic Basis with an Iterative Eigensolver to compute Vibrational Energy Levels with as Many as Seven Atomsen_US
dc.typeArticleen_US


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