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.File in questo prodotto:
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