Explicitly correlated R12/F12 methods can dramatically decrease the basis set error of conventional many-body wave functions, such as coupled-cluster or multireference CI. Here we assess the performance of practical explicitly correlated wave function methods for prediction of molecular properties, such as the electric dipole moments, electric fields, etc. The field response of explicitly correlated energies can be formulated using the standard Z-vector method of Handy, or alternatively the Lagrangian formalism. The numerous resulting terms produced by using the standard resolution-of-the-identity R12 approach are implemented in C++ using the high-level math-like notation supported by the TiledArray tensor toolkit. We find that, unlike that for the molecular energy, the direct contribution of explicitly correlated terms to molecular properties is small, but the corresponding orbital response/relaxation is surprisingly big and must be taken into account for high-accuracy prediction. Significant reduction of the basis set error is observed.

Molecular properties from explicitly correlated R12/F12 wave functions

248th National Meeting (2014)

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