Calculation of the deuterium electric field gradients in HD and LiD using a variation-perturbation method with a Gaussian basis set

We present calculations of the deuterium electric field gradients in the HD and LiD molecules obtained with a variation-perturbation method using Gaussian atomic orbitals. The differences between our theoretical values and the corresponding experimental or best calculated values are 2%. We conclude that high accuracy can be obtained with the variation-perturbation method using either Gaussian or Slater orbitals.