Reformulation of orbital optimized coupled cluster (OCC) model using nonorthogonal orbital rotations with a time-dependent Lagrangian response was discussed. The eigenvalue problem was reduced and gauge invarience simple pole structure of OCC function was retained, restricting double excitations of cluster operators. The lowest electric dipole of CH+molecular ion and Ne atom were calculated and tested in the OCC model.

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

Koch, Henrik
2001

Abstract

Reformulation of orbital optimized coupled cluster (OCC) model using nonorthogonal orbital rotations with a time-dependent Lagrangian response was discussed. The eigenvalue problem was reduced and gauge invarience simple pole structure of OCC function was retained, restricting double excitations of cluster operators. The lowest electric dipole of CH+molecular ion and Ne atom were calculated and tested in the OCC model.
2001
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/11384/69948
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