화학공학소재연구정보센터
Chemical Physics Letters, Vol.359, No.3-4, 343-348, 2002
Molecular electric quadrupole moments calculated with matrix dressed SDCI
We have calculated the molecular electric quadrupole moment (MEQM) for the set of molecules N-2, C2H2, CO, CO2, CS2, HF, and BH. We have used SR-SDCI and (SC)(2)-SR-SDCI methods and we have compared our results with high-level theoretical ones, including FCI values for HF and BH, and with experimental values. The calculated MEQM provides a test of the effect that the energy converged (SC)(2) dressing method brings to the SDCI wavefunctions. The results suggest that the (SC)(2)-SR-SDCI method can be a cost-effective and quite accurate method for the calculation of post-SCF effects on electric quadrupole moments. (C) 2002 Elsevier Science B.V. All rights reserved.