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Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces

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.

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Abstract

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 for the optimization of conical intersection geometries. Singular value decompn. is used to transform all constraints, ...

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Item type:Article
Date:2009
Additional Information (public):65-5 General Physical Chemistry 71-43-2 (Benzene); 497-20-1 (Fulvene); 659-85-8 (Benzvalene); 927-76-4 Role: PRP (Properties) (gradient projection method for constraint optimization and relaxed energy paths on conical intersection spaces and potential energy surfaces)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
2008:1474215Other
Keywords:Algorithm; Conical intersection; Curve crossing model; Potential energy surface; Transition state structure (gradient projection method for constraint optimization and relaxed energy paths on conical intersection spaces and potential energy surfaces); gradient projection method constraint optimization conical intersection potential surface
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:5504
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