COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Task Order 0054: Electronic Excitation Calculation Validation
Abstract
This research in support of the Air Force Research Laboratory Materials and Manufacturing Directorate was conducted at Wright-Patterson AFB, Ohio from 11 May 2006 through 31 July 2007. This report presents a variant of the Ab Intio Fragment Orbital Theory where the correlation problem in the excited states is addressed in terms of the Coupled Cluster theory at the singles and doubles level. In contrast to the earlier formulations, the present theory includes triple excitations in the excited states and double excitations in the ground state. Moreover, because of the inherent nature of Coupled Cluster techniques, the correlation thus included is size consistent, The present theory is applied to the study of the excites states of polyene chains of various lengths.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 2007
- Accession Number
- ADA534318
Entities
People
- Guru P. Das
Organizations
- Universal Technology Corporation (United States)