Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions
AbstractIn our previous work S. Bubin , Chem. Phys. Lett. 647, 122 (2016)CHPLBC0009-261410.1016/j.cplett.2016.01.056, it was established that complex explicitly correlated one-center all-particle Gaussian functions (CECGs) provide effective basis functions for very accurate nonrelativistic molecular non-Born-Oppenheimer calculations. In this work, we advance the molecular CECGs approach further by deriving and implementing algorithms for calculating the leading relativistic corrections within this approach. The algorithms are tested in the calculations of the corrections for all 23 bound pure vibrational states of the HD+ ion.