New tools for the systematic analysis and visualization of electronic excitations: II. Applications
The excited states of a diverse set of molecules are examined using a collection of newly implemented analysis methods. These examples expose the particular power of three of these tools: (i) natural difference orbitals (the eigenvectors of the difference density matrix) for the description of orbit...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
10 July 2014
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| In: |
The journal of chemical physics
Year: 2014, Volume: 141, Issue: 2 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4885820 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4885820
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| Author Notes: | Felix Plasser, Stefanie A. Bäppler, Michael Wormit, and Andreas Dreuw |
| Summary: | The excited states of a diverse set of molecules are examined using a collection of newly implemented analysis methods. These examples expose the particular power of three of these tools: (i) natural difference orbitals (the eigenvectors of the difference density matrix) for the description of orbital relaxation effects, (ii) analysis of the one-electron transition density matrix in terms of an electronhole picture to identify charge resonance and excitonic correlation effects, and (iii) state-averaged natural transition orbitals for a compact simultaneous representation of several states. |
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| Item Description: | Gesehen am 11.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4885820 |