Advances in Quantum Chemistry
Response Theory and Molecular Properties
- UNKNOWN AUTHOR
Quantum chemists, physical chemists, physicists
- Published: December 2005
- Imprint: ACADEMIC PRESS
- ISBN: 978-0-12-034850-3
Table of ContentsPreface (J. Olsen et al.).
Jan Linderberg, Scientist, Teacher, Friend (Y. Öhrn).
Poul Jorgensen and his science (J. Oddershede).
Multi-photon absorption of molecules (P. Cronstad et al.).
Two-bond spin-spin coupling constants (2hJX-Y) across X-H-Y hydrogen bonds: Some fundamental questions (J. Del Bene, J. Elguero).
Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2) (Dr. C. Hättig).
Angular symmetry and Hylleraas coordinates in four-body problems (F. Harris).
The rotational g tensor as a benchmark for ab initio molecular property calculations (C.E. Mohn et al.).
Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-Phenyloxirane (A comparative theoretical and spectroscopic vibrational study)(K.J. Jalkanen et al.).
A theoretical model to calculate fundamental physical parameters for molecule-particle interactions (A. Gross, K.V. Mikkelsen).
Birefringences: A challenge for both theory and experiment (A. Rizzo, S. Coriani).
The ab initio calculation of optical rotation and electronic circular dichroism (M. Pecul, K. Ruud).
Response of a molecule to adding or removing an electron (J. Simons).
A non-iterative numerical solver of Poisson and Helmholtz equations using high-order finite-element functions (R.J.F. Berger, D. Sundholm).
Some trends in relativistic and electron correlation effects in electric properties of small molecules (M. Urban, V. Kellö).
Restricted density functional response theory for open-shell systems (Z. Rinkevicius et al.).
The multiconfigurational spin-tensor electron propagator method (MCSTEP)(D. Yeager).