Efficient vibrationally correlated calculations using <i>n</i>-mode expansion-based kinetic energy operators

Bader, Frederik; Lauvergnat, David; Christiansen, Ove

doi:10.1039/d4cp00423j

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00423j

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Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators

Frederik Bader,

David Lauvergnat,

Ove Christiansen

Abstract: We find kinetic energy operator (KEO) models based on n-mode expansions to be flexible, systematically improvable and accurate KEO representations in vibrationally correlated calculations in curvilinear coordinate systems.

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2024

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VSCF/VCI theory based on the Podolsky Hamiltonian

Schneider,

Rauhut

2024

The Journal of Chemical Physics

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While the vibrational spectra of semi-rigid molecules can be computed on approaches relying on the Watson Hamiltonian, floppy molecules or molecular clusters are better described by Hamiltonians, which are capable of dealing with any curvilinear coordinates. It is the kinetic energy operator (KEO) of these Hamiltonians, which render the correlated calculations relying on them rather costly. Novel implementation of vibrational self-consistent field theory and vibrational configuration interaction theory on the basis of the Podolsky Hamiltonian are reported, in which the inverse of the metric tensor, i.e., the G matrix, is represented by an n-mode expansion expressed in terms of polynomials. An analysis of the importance of the individual terms of the KEO with respect to the truncation orders of the n-mode expansion is provided. Benchmark calculations have been performed for the cis-HOPO and methanimine, H2CNH, molecules and are compared to experimental data and to calculations based on the Watson Hamiltonian and the internal coordinate path Hamiltonian.

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VSCF/VCI theory based on the Podolsky Hamiltonian

Schneider,

Rauhut

2024

The Journal of Chemical Physics

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Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators

Abstract: We find kinetic energy operator (KEO) models based on n-mode expansions to be flexible, systematically improvable and accurate KEO representations in vibrationally correlated calculations in curvilinear coordinate systems.

Cited by 1 publication

References 73 publications

VSCF/VCI theory based on the Podolsky Hamiltonian

VSCF/VCI theory based on the Podolsky Hamiltonian

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