6.6 Auxiliary Basis (Resolution of the Identity) MP2 Methods

6.6.8 Dual-Basis MP2

(May 16, 2021)

The successful computational cost speedups of the previous sections often leave the cost of the underlying SCF calculation dominant. The dual-basis method provides a means of accelerating the SCF by roughly an order of magnitude, with minimal associated error (see Section 4.7). This dual-basis reference energy may be combined with RI-MP2 calculations for both energies 1040 Steele R. P. et al.
J. Chem. Phys.
(2006), 125, pp. 074108.
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, 1039 Steele R. P., DiStasio, Jr. R. A., Head-Gordon M.
J. Chem. Theory Comput.
(2009), 5, pp. 1560.
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and analytic first derivatives. 270 DiStasio, Jr. R. A., Steele R. P., Head-Gordon M.
Mol. Phys.
(2007), 105, pp. 2731.
Link
In the latter case, further savings (beyond the SCF alone) are demonstrated in the gradient due to the ability to solve the response (Z-vector) equations in the smaller basis set. Refer to Section 4.7 for details and job control options.