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Ledermüller, Katrin ; Kats, Daniel ; Schütz, Martin

Local CC2 response method based on the Laplace transform: Orbital-relaxed first-orderproperties for excited states

Ledermüller, Katrin, Kats, Daniel und Schütz, Martin (2013) Local CC2 response method based on the Laplace transform: Orbital-relaxed first-orderproperties for excited states. Journal of Chemical Physics 139, 084111.

Veröffentlichungsdatum dieses Volltextes: 20 Okt 2016 10:58
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34736


Zusammenfassung

A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method ...

A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method is employed to partition the eigenvalue problem and the lambda equations, i.e., the doubles parts of these equations are inverted on-the-fly, leaving only the corresponding effective singles equations to be solved iteratively. Furthermore, the state specific local approximations are adaptive. Density-fitting is utilized to decompose the electron-repulsion integrals. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated on the example of an organic sensitizer for solar-cell applications, which consists of about 100 atoms. (C) 2013 AIP Publishing LLC.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Physics
Verlag:AMER INST PHYSICS
Ort der Veröffentlichung:MELVILLE
Band:139
Seitenbereich:084111
Datum2013
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz
Identifikationsnummer
WertTyp
10.1063/1.4818586DOI
Stichwörter / KeywordsCOUPLED-CLUSTER RESPONSE; EXCITATION-ENERGIES; AB-INITIO; BASIS-SETS; RESOLUTION; GRADIENTS; SINGLES; SHELL; CCSD;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-347363
Dokumenten-ID34736

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