Abstract

The determination of the matrix elements of single-electron operators for the transitions between electronic states (primarily, the dipole moments of electron transitions) is one of the critical problems in simulating the atomic and molecular spectra. In this study, the efficiency of a simple version of the finite-field method for calculating these values within the Fock-space coupled-cluster theory has been investigated.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call