title: Calculation of P, T-odd effects in 205TlF including electron correlation.
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 P,T-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 P,T-odd parameters of 205TlF, decreasing M by 17% and X by 22%.
authors.affiliation: Petersburg Nuclear Physics Institute, Gatchina, Petersburg District 188300, Russia. anpetrov@pnpi.spb.ru
authors.forename: A N
authors.initials: AN
authors.lastname: Petrov
authors.forename: N S
authors.initials: NS
authors.lastname: Mosyagin
authors.forename: T A
authors.initials: TA
authors.lastname: Isaev
authors.forename: A V
authors.initials: AV
authors.lastname: Titov
authors.forename: V F
authors.initials: VF
authors.lastname: Ezhov
authors.forename: E
authors.initials: E
authors.lastname: Eliav
authors.forename: U
authors.initials: U
authors.lastname: Kaldor