Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory

摘要

We derive and implement analytic energy gradients for the single-reference driven similarity renormalization group second-order perturbation theory (DSRG-PT2). The resulting equations possess an asymptotic scaling that is identical to that of the second-order MOller-Plesset perturbation theory (MP2), indicating that the exponential regularizer in the DSRG equations does not introduce formal difficulties in the gradient theory. We apply the DSRG-PT2 method to optimizing the geometries of 15 small molecules. The equilibrium bond lengths computed with DSRG-PT2 are found similar to those of MP2, yielding a mean absolute error of 0.0033 angstrom and a standard deviation of 0.0045 angstrom when compared with coupled cluster with singles, doubles, and perturbative triples.