UNIGE document Scientific Article
previous document  unige:14808  next document
add to browser collection
Title

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Authors
Sauri, Vicenta
Serrano-Andrés, Luis
Vancoillie, Steven
Pierloot, Kristine
Published in Journal of Chemical Theory and Computation. 2011, vol. 7, no. 1, p. 153 - 168
Abstract The recently developed second-order perturbation theory restricted active space (RASPT2) method has been benchmarked versus the well-established complete active space (CASPT2) approach. Vertical excitation energies for valence and Rydberg excited states of different groups of organic (polyenes, acenes, heterocycles, azabenzenes, nucleobases, and free base porphin) and inorganic (nickel atom and copper tetrachloride dianion) molecules have been computed at the RASPT2 and multistate (MS) RASPT2 levels using different reference spaces and compared with CASPT2, CCSD, and experimental data in order to set the accuracy of the approach, which extends the applicability of multiconfigurational perturbation theory to much larger and complex systems than previously. Relevant aspects in multiconfigurational excited state quantum chemistry such as the valence−Rydberg mixing problem in organic molecules or the double d-shell effect for first-row transition metals have also been addressed.
Identifiers
Full text
Article (Published version) (404 Kb) - document accessible for UNIGE members only Limited access to UNIGE
Other version: http://pubs.acs.org/doi/abs/10.1021/ct100478d
Structures
Citation
(ISO format)
SAURI, Vicenta et al. Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study. In: Journal of Chemical Theory and Computation, 2011, vol. 7, n° 1, p. 153 - 168. https://archive-ouverte.unige.ch/unige:14808

221 hits

0 download

Update

Deposited on : 2011-03-22

Export document
Format :
Citation style :