Article ID Journal Published Year Pages File Type
5386468 Chemical Physics Letters 2009 6 Pages PDF
Abstract
The energy gradient method is introduced to the fragment molecular orbital based TDDFT, and excited state geometry optimizations are carried out for several systems by using the energy gradient.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method
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