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 [Formula presented]-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 [Formula presented]-odd parameters of [Formula presented], decreasing [Formula presented] by [Formula presented] and [Formula presented] by [Formula presented].
Original language | English |
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Pages (from-to) | 4 |
Number of pages | 1 |
Journal | Physical Review Letters |
Volume | 88 |
Issue number | 7 |
DOIs | |
State | Published - 2002 |