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• W3159290889 abstract "We present a derivation and efficient implementation of the formally complete analytic second derivatives for the domain-based local pair natural orbital second order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet to harmonic frequencies. We also discuss the occurrence and avoidance of numerical instability issues related to singular linear equation systems and near linear dependences in the projected atomic orbital domains. A series of benchmark calculations on medium-sized systems is performed to assess the effect of the local approximation on calculated nuclear magnetic resonance shieldings and the static dipole polarizabilities. Relative deviations from the resolution of the identity-based MP2 (RI-MP2) reference for both properties are below 0.5% with the default truncation thresholds. For large systems, our implementation achieves quadratic effective scaling, is more efficient than RI-MP2 starting at 280 correlated electrons, and is never more than 5–20 times slower than the equivalent Hartree–Fock property calculation. The largest calculation performed here was on the vancomycin molecule with 176 atoms, 542 correlated electrons, and 4700 basis functions and took 3.3 days on 12 central processing unit cores." @default.
• W3159290889 created "2021-05-10" @default.
• W3159290889 creator A5001279277 @default.
• W3159290889 creator A5012361245 @default.
• W3159290889 creator A5046820685 @default.
• W3159290889 creator A5082130226 @default.
• W3159290889 date "2021-04-28" @default.
• W3159290889 modified "2023-10-18" @default.
• W3159290889 title "DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings" @default.
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