Efficient method for calculating molecular excitation energies by time-dependent density-functional theory

Habbo H. Heinze, Andreas Görling, Notker Rösch

Research output: Contribution to journalArticlepeer-review

121 Scopus citations

Abstract

A method based on time-dependent density functional theory (TDDFT) is used to determine excitation energies and oscillator strengths of molecules. Excitation energies of benzene and a series of linear annelated aromatic polycyclic hydrocarbons were analyzed. The method involves the use of auxiliary basis sets and describes the features and trends in excitation spectra of the aromatic hydrocarbons.

Original languageEnglish
Pages (from-to)2088-2099
Number of pages12
JournalJournal of Chemical Physics
Volume113
Issue number6
DOIs
StatePublished - Aug 2000

Fingerprint

Dive into the research topics of 'Efficient method for calculating molecular excitation energies by time-dependent density-functional theory'. Together they form a unique fingerprint.

Cite this