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.
Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
CHRISTIANSEN, Ove;Koch, Henrik;
1998
Abstract
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.File in questo prodotto:
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