Frequency dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?

Journal of Chemical Physics

Volumn 107, Issue 24, 1997, Pages 10823-10826

  Rozyczko, Piotr ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000369777     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474225     Document Type: Article

References (28)

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6. ∥(0) = 525 a.u. These are nearly identical to the J basis result of Ref. 5, namely -7.43 a.u. and 525 a.u.
7. ∥(0) = 579 a.u., in a specially chosen basis (B3). MP(4) tends to increase the magnitude of these properties compared to CCSD(T). Their MP(2) value is -7.19 a.u. compared to -7.11 a.u. in the J basis (Ref. 5).
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15. ∥(0) so for all practical purposes for a single molecule there is no significant difference for this example. For other comparisons see Refs. 13, 27, and 28. This additional small effect is incorporated in the orbital relaxation estimates of this paper. For the frequency dependent case, the perturbation theory definition can be immediately generalized by simply adding the appropriate non-zero ω to the resolvent (Ref. 12) while the usual derivative approach is not directly applicable and requires some additional considerations (Refs. 22 and 13).
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21. This effect was previously found to be -0.28 to -0.37 a.u. (Ref. 5), -0.48 (Ref. 19), with the MCLR value being -0.62 (Ref. 4). The four values used in the J basis CCSD calculations of the SHG zero point average (using the formula in Ref. 20) are: -8.53, -8.85, -9.18, and -9.52 a.u. for HF separation distances of 1.7026, 1.7328, 1.7620, and 1.7922 a.u., respectively.
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28. C. Hättig, D. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 269, 428 (1997) report SHG for FH, using CCQR. In the t-aug-cc-pVTZ basis at 0.0656 a.u., the result is -8.789 a.u. The difference of 0.089 is a measure of the effect of using the perturbation expression compared to the derivative expression.