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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
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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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KEYWORDS
Molecules
Remote sensing
Absorption
Materials processing
Multiphoton processes
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