Title of article
Analytic CCSD(T) second derivatives
Author/Authors
Gauss، نويسنده , , Jürgen and Stanton، نويسنده , , John F.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
8
From page
70
To page
77
Abstract
A general-purpose implementation of analytic CCSD(T) second derivatives is presented. Its applicability is demonstrated by calculations of vibration-rotation interaction constants for the astrophysically important molecule cyclopropenylidene (C3H2) in which the required cubic force constants have been determined by numerical differentiation of analytically evaluated second derivatives of the energy.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1771057
Link To Document