A fully automated implementation of VPT2 Infrared intensities

Vincenzo Barone; Julien Bloino; Ciro A. Guido; Filippo Lipparini

doi:10.1016/j.cplett.2010.07.012

A fully automated implementation of VPT2 Infrared intensities

Vincenzo Barone, Julien Bloino, Ciro A. Guido, Filippo Lipparini

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

In this contribution we present a fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the Gaussian suite of programs. Several examples are discussed to show the possibilities of our program, as regards both the variety of treatable systems and eligible methods.

Lingua originale	Inglese
pagine (da-a)	157-161
Numero di pagine	5
Rivista	Chemical Physics Letters
Volume	496
Numero di pubblicazione	1-3
DOI	https://doi.org/10.1016/j.cplett.2010.07.012
Stato di pubblicazione	Pubblicato - 20 ago 2010
Pubblicato esternamente	Sì

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10.1016/j.cplett.2010.07.012

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title = "A fully automated implementation of VPT2 Infrared intensities",

abstract = "In this contribution we present a fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the Gaussian suite of programs. Several examples are discussed to show the possibilities of our program, as regards both the variety of treatable systems and eligible methods.",

author = "Vincenzo Barone and Julien Bloino and Guido, {Ciro A.} and Filippo Lipparini",

note = "Funding Information: The authors thank G aussian , Inc. for financial support.",

year = "2010",

month = aug,

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doi = "10.1016/j.cplett.2010.07.012",

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AU - Bloino, Julien

AU - Guido, Ciro A.

AU - Lipparini, Filippo

N1 - Funding Information: The authors thank G aussian , Inc. for financial support.

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N2 - In this contribution we present a fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the Gaussian suite of programs. Several examples are discussed to show the possibilities of our program, as regards both the variety of treatable systems and eligible methods.

AB - In this contribution we present a fully automated implementation of the anharmonic second order perturbative correction to the infrared absorption intensities in the Gaussian suite of programs. Several examples are discussed to show the possibilities of our program, as regards both the variety of treatable systems and eligible methods.

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DO - 10.1016/j.cplett.2010.07.012

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JO - Chemical Physics Letters

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A fully automated implementation of VPT2 Infrared intensities

Abstract

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