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.
1998
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69700
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