Direkt zum Inhalt

Loibl, Stefan ; Schütz, Martin

NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

Loibl, Stefan und Schütz, Martin (2012) NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals. Journal of Chemical Physics 137, 084107.

Veröffentlichungsdatum dieses Volltextes: 23 Okt 2012 06:37
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.26462


Zusammenfassung

An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Moller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London ...

An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Moller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London atomic orbitals). Doubly excited determinants are restricted to local subsets of the virtual space and pair energies with an interorbital distance beyond a certain threshold are omitted. Furthermore, density fitting is employed to factorize the electron repulsion integrals. Ordinary Gaussians are employed as fitting functions. It is shown that the errors in the resulting NMR shielding constant, introduced (i) by the local approximation and (ii) by density fitting, are very small or even negligible. The capabilities of the new program are demonstrated by calculations on some extended molecular systems, such as the cyclobutane pyrimidine dimer photolesion with adjacent nucleobases in the native intrahelical DNA double strand (ATTA sequence). Systems of that size were not accessible to correlated ab initio calculations of NMR spectra before. The presented method thus opens the door to new and interesting applications in this area. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4744102]



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Physics
Verlag:AMER INST PHYSICS
Ort der Veröffentlichung:MELVILLE
Band:137
Seitenbereich:084107
Datum27 August 2012
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie
Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry)
Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz
Identifikationsnummer
WertTyp
10.1063/1.4744102DOI
Klassifikation
NotationArt
87.15.M- Spectra of biomoleculesPACS
36.20.Kd Electronic structure and spectraPACS
31.15.vq Electron correlation calculations for polyatomic moleculesPACS
31.15.xp Perturbation theoryPACS
87.14.gk DNAPACS
87.15.ad Analytical theoriesPACS
Stichwörter / KeywordsELECTRON CORRELATION METHODS; CHEMICAL-SHIFT CALCULATIONS; HARTREE-FOCK CALCULATIONS; ANALYTIC 2ND DERIVATIVES; COUPLED-CLUSTER SINGLES; AB-INITIO; FITTING APPROXIMATIONS; MAGNETIC-PROPERTIES; BASIS-SETS; CONSTANTS;
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-264628
Dokumenten-ID26462

Bibliographische Daten exportieren

Nur für Besitzer und Autoren: Kontrollseite des Eintrags

nach oben