The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems

Details The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems

2011-06-23

arxiv.org/abs/1106.4669v2

Physics

Chemical Physics

Main Text+Supplemental Material; G09 reference corrected

Scientific paper

We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory.

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