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14 February 2003 New molecular ab initio theory based on fragment orbitals: application to two-photon absorbing molecules
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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.
© (2003) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
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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