A COMPARISON OF MOLLER-PLESSET AND COUPLED CLUSTER LINEAR RESPONSE THEORY METHODS FOR THE CALCULATION OF DIPOLE OSCILLATOR STRENGTH SUM RULES AND C-6 DISPERSION COEFFICIENTS

作者：Paidarova Ivana^*; Sauer Stephan P A

来源：Collection of Czechoslovak Chemical Communications, 2008, 73(11): 1415-1436.

DOI：10.1135/cccc20081415

• van der Waals complexes
• Dispersion coefficients
• Dipole oscillator strength sum rules
• Coupled clusters linear response method
• Moller-Plesset perturbation theory linear response method

Four correlated linear response theory methods-the second order polarization propagator approximation (SOPPA), the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), the CC2 and coupled cluster singles doubles (CCSD) linear response theory-were used to determine the dipole oscillator strength sum rules of the hydrogen halides HX (with X = F, Cl, Br and I) and the C-6 dispersion coefficient for all pairs of interacting HX molecules via numerical integration of the Casimir-Polder formula. The dependence of the polarizabilities, their frequency dependence and the C-6 coefficients on the level of correlation and the dependence of the C-6 coefficients on the two intramolecular bond lengths were studied.

• 出版日期2008