A fully automated implementation of VPT2 Infrared intensities
A fully automated implementation of VPT2 Infrared intensities
复制标题
DOI：
10.1016/j.cplett.2010.07.012
复制
发表时间：
2010-08-20
影响因子：
2.8
通讯作者：
Lipparini, Filippo
中科院分区：
文献类型：
--
作者：
Barone, Vincenzo;Bloino, Julien;Lipparini, Filippo
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. (C) 2010 Elsevier B.V. All rights reserved.
