Abstract

The coupled-cluster method with single and double excitations (CCSD or full SUB2) is applied to systems with n electrons outside a closed shell, n⩽6. The CCSDT1 scheme, which includes triple excitations approximately, is also employed. The systems of interest are the F atom and its ions. F 5+ is the reference state, and the ionization potentials and excitation energies involving the 2p and 3s electrons are calculated. The CCSD results are good for n=1 and 2, but deteriorate with increasing n. The CCSDT1 scheme gives satisfactory results in the n=3 and 4 sectors, but overestimates the effects for higher n.

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

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.