Size-extensive vibrational self-consistent field method (Q47350154)

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title

Size-extensive vibrational self-consistent field method (English)

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author name string

Murat Keçeli

series ordinal

1

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So Hirata

series ordinal

2

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language of work or name

English

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publication date

1 October 2011

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Journal of Chemical Physics

published in

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volume

135

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issue

13

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page(s)

134108

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Simplification of the molecular vibration-rotation hamiltonian

cites work

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Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.

21 January 2018

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Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

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Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations.

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Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.

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1 reference

Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI.

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New Formulation and Implementation of Vibrational Self-Consistent Field Theory.

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Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme.

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Efficient configuration selection scheme for vibrational second-order perturbation theory.

21 January 2018

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First-principles theories for anharmonic lattice vibrations.

21 January 2018

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Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.

21 January 2018

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Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

21 January 2018

1 reference

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.

21 January 2018

1 reference

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

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A general treatment of vibration-rotation coordinates for triatomic molecules

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21 January 2018

Identifiers

DOI

10.1063/1.3644895

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