38.6 Relativistic corrections

Relativistic corrections may be calculated within the Cowan-Griffin approach by computing expectation values of the mass-velocity and 1-electron Darwin integrals; these should be generated using the property integral program with keyword REL The expectation values can be computed within the SCF, MCSCF and CI programs in the usual way using the EXPECT command, again with the keyword REL. The mass-velocity and Darwin terms, and their sum are subsequently available through the MOLPRO variables MASSV, DARW and EREL respectively.


molpro@molpro.net 2019-06-16