Dick, Bernhard (2009) Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (1). pp. 116-125. ISSN 1549-9618, 1549-9626
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A gradient projection algorithm is presented that permits the application of several constraints during geometry optimization on electronic potential energy surfaces (PES) or conical intersection (CI) seams. The algorithm generalizes the idea recently published in this journal (Sicilia et al. J. Chem. Theory Comput 2008, 4, 257) for the optimization of conical intersection geometries. Singular value decomposition is used to transform all constraints, including those related to maintaining the Cl, to a new set of constraints with orthogonal gradients. The constraints need not be satisfied at the initial geometry but will be upon convergence. A procedure is presented that determines relaxed energy paths (REP) connecting two reference structures on a potential energy surface, or the conical intersection space, without the need to assign an internal coordinate as the reaction coordinate. Examples are presented of optimizations of minimum energy structures and REPs in the Cl space and REPs on a single electronic PES.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | POLYATOMIC-MOLECULES; PHOTOCHEMICAL-REACTIONS; GEOMETRY OPTIMIZATIONS; EXCITED-STATES; GENERAL-METHOD; MC-SCF; FULVENE; SEAM; ALGORITHMS; DYNAMICS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Oct 2020 11:00 |
| Last Modified: | 12 Oct 2020 11:00 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29760 |
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