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 N2and for excited-state one-electron properties and transition-properties of furan. © 1998 American Institute of Physics.
Titolo: | Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties |
Autori: | |
Data di pubblicazione: | 1998 |
Rivista: | |
Parole Chiave: | Physics and Astronomy (all); Physical and Theoretical Chemistry |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1063/1.475671 |
Handle: | http://hdl.handle.net/11384/69700 |
Appare nelle tipologie: | 1.1 Articolo in rivista |
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