Analytic high-order Douglas-Kroll-Hess electric field gradients.

  title={Analytic high-order Douglas-Kroll-Hess electric field gradients.},
  author={Remigius Mastalerz and Giampaolo Barone and Roland Lindh and Markus Reiher},
  journal={The Journal of chemical physics},
  volume={127 7},
In this work we present a comprehensive study of analytical electric field gradients in hydrogen halides calculated within the high-order Douglas-Kroll-Hess (DKH) scalar-relativistic approach taking picture-change effects analytically into account. We demonstrate the technical feasibility and reliability of a high-order DKH unitary transformation for the property integrals. The convergence behavior of the DKH property expansion is discussed close to the basis set limit and conditions ensuring… CONTINUE READING