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Proceedings Paper

New molecular ab initio theory based on fragment orbitals: application to two-photon absorbing molecules
Author(s): G. P. Das; A. Todd Yeates; Douglas S. Dudis
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Paper Abstract

A new formulation of ab initio theory is presented that treats a large molecule in terms of wavefunctions of its constituent molecular subunits (to be called fragments). The method aims to achieve near conventional ab initio accuracy but using a truncated set of fragment orbitals with a consequent drastic reduction of computing time and storage requirement.

Paper Details

Date Published: 14 February 2003
PDF: 10 pages
Proc. SPIE 4797, Multiphoton Absorption and Nonlinear Transmission Processes: Materials, Theory, and Applications, (14 February 2003); doi: 10.1117/12.458559
Show Author Affiliations
G. P. Das, Air Force Research Lab. (United States)
A. Todd Yeates, Air Force Research Lab. (United States)
Douglas S. Dudis, Air Force Research Lab. (United States)


Published in SPIE Proceedings Vol. 4797:
Multiphoton Absorption and Nonlinear Transmission Processes: Materials, Theory, and Applications
A. Todd Yeates; Kevin D. Belfield; Stephen J. Caracci; Christopher M. Lawson; Francois Kajzar; A. Todd Yeates; Kevin D. Belfield; Stephen J. Caracci, Editor(s)

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