A fully automated implementation of VPT2 Infrared intensities

Vincenzo Barone; Julien Bloino; CIRO ACHILLE GUIDO; FILIPPO LIPPARINI

doi:10.1016/j.cplett.2010.07.012

A fully automated implementation of VPT2 Infrared intensities

Vincenzo Barone, Julien Bloino, CIRO ACHILLE GUIDO, FILIPPO LIPPARINI

Dipartimento di Scienze e Innovazione Tecnologica

Risultato della ricerca: Contributo su rivista › Articolo in rivista

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
DOI	https://doi.org/10.1016/j.cplett.2010.07.012
Stato di pubblicazione	Pubblicato - 2010

Keywords

Anharmonic effects
Infrared absorption intensity

Accesso al documento

10.1016/j.cplett.2010.07.012

https://hdl.handle.net/11579/146602

Altri file e collegamenti

handle

Cita questo

@article{589eca78a31640c5869f5d5f5c9cc9d6,

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.",

keywords = "Anharmonic effects, Infrared absorption intensity, Anharmonic effects, Infrared absorption intensity",

author = "Vincenzo Barone and Julien Bloino and GUIDO, {CIRO ACHILLE} and FILIPPO LIPPARINI",

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

year = "2010",

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

language = "English",

volume = "496",

pages = "157--161",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1",

}

TY - JOUR

T1 - A fully automated implementation of VPT2 Infrared intensities

AU - Barone, Vincenzo

AU - Bloino, Julien

AU - GUIDO, CIRO ACHILLE

AU - LIPPARINI, FILIPPO

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

PY - 2010

Y1 - 2010

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.

KW - Anharmonic effects

KW - Infrared absorption intensity

KW - Anharmonic effects

KW - Infrared absorption intensity

UR - https://iris.uniupo.it/handle/11579/146602

U2 - 10.1016/j.cplett.2010.07.012

DO - 10.1016/j.cplett.2010.07.012

M3 - Article

SN - 0009-2614

VL - 496

SP - 157

EP - 161

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

A fully automated implementation of VPT2 Infrared intensities

Abstract

Keywords

Accesso al documento

Altri file e collegamenti

Fingerprint

Cita questo