Portal de Periódicos da CAPES

Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

1998; American Institute of Physics; Volume: 108; Issue: 7 Linguagem: Inglês

10.1063/1.475671

1520-9032

Ove Christiansen, Asger Halkier, Henrik Koch, Poul Jo rgensen, Trygve Helgaker,

Molecular Spectroscopy and Structure

An atomic integral-direct implementation of molecular linear-response properties and excited-state one-electron properties is presented for the coupled cluster models CCS, CC2, and CCSD. Sample calculations are presented for the polarizability of N2 and for excited-state one-electron properties and transition-properties of furan.