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Linear response calculations of molecular optical and magnetic properties using program RPAC: NMR shielding tensors of pyridine and n ‐azines
Author(s) -
Bouman Thomas D.,
Hansen Aage E.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360842
Subject(s) - electromagnetic shielding , wave function , atomic orbital , molecular orbital , excitation , chemistry , pyridine , basis (linear algebra) , molecular physics , computational chemistry , atomic physics , physics , molecule , electron , quantum mechanics , mathematics , geometry , medicinal chemistry , organic chemistry
Abstract The theory of the linear response of a single‐determinant wavefunction and the associated molecular properties is reviewed briefly, and the current status of the RPAC molecular properties program system is described. The program is capable of calculating electronic excitation energies and intensities and of various analyses of the nature of the excitations with the aid of localized molecular orbitals. In addition, nuclear magnetic shielding tensors can be computed and analyzed in a localized orbital framework. As an example of the program's present capabilities, we present calculations of the nuclear shielding tensors of a series of six‐membered aromatic compounds containing one or more nitrogen atoms in the localized orbital‐local origin (LORG) method, using extended basis sets. The properties of the shieldings are discussed with the aid of a novel scheme for visualization of tensorial properties.