Abstract
A method and codes for two-step correlation calculations of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential (GRECP) and relativistic coupled cluster (RCC) methods at the first step, followed by nonvariational one-center restoration of proper four-component spinors in the heavy cores. Electron correlation is included for the first time in an ab initio calculation of the interaction of the permanent -odd proton electric dipole moments with the internal electromagnetic field in a molecule. Inclusion of electron correlation by GRECP/RCC has a major effect on the -odd parameters of , decreasing by and by .
- Received 15 August 2001
DOI:https://doi.org/10.1103/PhysRevLett.88.073001
©2002 American Physical Society