A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties of BH

Helena Larsen, Christof Hättig, Jeppe Olsen, Poul Jørgensen
Department of Chemistry, Århus University, DK-8000 Århus C, Denmark

Chem. Phys. Lett. 291, 536-546 (1998).
Received 8 May 1997

Static and frequency-dependent polarizabilities and first and second hyperpolarizabilities have been calculated for BH using full configuration interaction (FCI) and the hierachy of coupled cluster models CCS, CC2 and CCSD. A systematic basis set investigation has been performed and has been used to estimate basis set limit results. The FCI results are used to calibrate the accuracy of the coupled cluster model hierachy. No systematic improvements are found in CC2 relative to CCS. The CCSD model appears to be robust and represents a significant improvement relative to CCS and CC2. The CCSD results are in close agreement with the FCI results the polarizability and second hyperpolarizability, while for the first hyperpolarizability a similar accuracy requires consideration of a higher level of the coupled cluster hierachy.

View Article     PDF   (access restricted to domain theochem.rub.de)

Back to the list of Publications by the Quantum Chemistry (Hättig) Group