An approximate coupled cluster singles and doubles model is presented, denoted CC2. The CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The CC2 linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, CCSDT etc., is presented where CC2 and CC3 are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, CC3 and CCSDT is N4, N5, N6, N7and N8, respectively where N is th the number of orbitals. Calculations on Be, N2and C2H4are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. © 1995.

The second-order approximate coupled cluster singles and doubles model CC2

Christiansen, Ove;Koch, Henrik;
1995

Abstract

An approximate coupled cluster singles and doubles model is presented, denoted CC2. The CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The CC2 linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, CCSDT etc., is presented where CC2 and CC3 are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, CC3 and CCSDT is N4, N5, N6, N7and N8, respectively where N is th the number of orbitals. Calculations on Be, N2and C2H4are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. © 1995.
1995
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/11384/69772
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