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arxiv: 1312.7051 · v1 · pith:XUSZHQBNnew · submitted 2013-12-26 · ⚛️ physics.chem-ph

Symmetry-adapted formulation of the combined G-particle-hole Hypervirial equation and Hermitian Operator method

classification ⚛️ physics.chem-ph
keywords methodbeencombinedequationformulationg-particle-holehermitianhypervirial
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High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole Hypervirial (GHV) equation method [Alcoba et al. Int. J. Quantum Chem. 109:3178 (2009)] and the Hermitian Operator (HO) one [Bouten et al. Nucl. Phys. A 202:127 (1973)]. This paper reports a suitable strategy to introduce the point group symmetry within the framework of the combined GHV-HO method, what leads to an improvement of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements in selected chemical systems of several geometries.

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