New molecular <i>ab initio</i> theory based on fragment orbitals: application to two-photon absorbing molecules

G. P. Das; A. Todd Yeates; Douglas S. Dudis

doi:10.1117/12.458559

14 February 2003 New molecular ab initio theory based on fragment orbitals: application to two-photon absorbing molecules

G. P. Das, A. Todd Yeates, Douglas S. Dudis

Author Affiliations +

Proceedings Volume 4797, Multiphoton Absorption and Nonlinear Transmission Processes: Materials, Theory, and Applications; (2003) https://doi.org/10.1117/12.458559
Event: International Symposium on Optical Science and Technology, 2002, Seattle, WA, United States

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.

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G. P. Das, A. Todd Yeates, and Douglas S. Dudis "New molecular ab initio theory based on fragment orbitals: application to two-photon absorbing molecules", Proc. SPIE 4797, Multiphoton Absorption and Nonlinear Transmission Processes: Materials, Theory, and Applications, (14 February 2003); https://doi.org/10.1117/12.458559

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