Ab initio calculation of P,T-odd effects in YbF molecule

A fully-relativistic restricted active space (RAS) configuration interaction (CI) approach is employed to compute the P,T-odd interaction constant Wd of the ground (2Σ) state of YbF. A series of increasingly sophisticated CI space yields a best estimate of Wd = −1.088 × 1025 Hz/e-cm. The CI space that yields the best estimate of Wd is also used to compute other molecular properties, all of which are found to be in good agreement with experiment.