Restricted density functional response theory for open-shell systems
2005 (English)In: ADVANCES IN QUANTUM CHEMISTRY, VOL 50: Book Series: ADVANCES IN QUANTUM CHEMISTRY / [ed] Sabin, JR; Brandas, E, SAN DIEGO: ELSEVIER ACADEMIC PRESS INC , 2005, Vol. 50, 271-288 p.Conference paper (Refereed)
This work presents development, implementation and applications of density functional theory (DFT) methods for calculation molecular properties of open-shell molecules. The theory of restricted open-shell density functional response theory is briefly summarized and the advantages and disadvantages of a spin-restricted formulation is discussed. Sample calculations are presented and discussed for excitation energies, polarizabilities and ESR spectral parameters: g-tensors and A-tensors (hyperfine coupling constants). For the A-tensors a recent generalization of the restricted-unrestricted approach [Fernandez, et al., J. Chem. Phys. 97 (1992) 3412] has been used. It is found that the additional complexity of spin-restricted methods is motivated by the quality of our results.
Place, publisher, year, edition, pages
SAN DIEGO: ELSEVIER ACADEMIC PRESS INC , 2005. Vol. 50, 271-288 p.
, ADVANCES IN QUANTUM CHEMISTRY, ISSN 0065-3276 ; 50
hyperfine coupling-constants, polarizable continuum model, hydrocarbon radical cations, electronic g-tensors, hartree-fock, wave-functions, molecules, naphthalene, anthracene, hydrogen
IdentifiersURN: urn:nbn:se:kth:diva-6178DOI: 10.1016/S0065-3276(05)50013-3ISI: 000235210900015ScopusID: 2-s2.0-33645886942ISBN: 0-12-034850-0OAI: oai:DiVA.org:kth-6178DiVA: diva2:10811
Conference on Response Theory and Molecular Properties. Sandbjerg Estate, DENMARK. MAY 05-08, 2004
QC 201110132006-09-222006-09-222012-03-21Bibliographically approved