Next Article in Journal
Jubilite: A 4-,8-connected Cubic Structural Pattern in Space Group Pm3
Previous Article in Journal
Ab Initio Studies on the Preferred Site of Protonation in Cytisine in the Gas Phase and Water
Int. J. Mol. Sci. 2005, 6(1), 157-176; doi:10.3390/i6010157
Article

Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties

1
 and 2,*
Received: 8 October 2004; in revised form: 10 December 2004 / Accepted: 10 December 2004 / Published: 31 January 2005
Download PDF [333 KB, uploaded 19 June 2014]
Abstract: Stationary points for four geometrically different states of methylene: bent and linear triplet methylene, bent and linear singlet methylene were investigated using the highly reliable post-HF CCSD(T) method. Extrapolations to the CCSD(T) basis set (CBS) limit from Dunning triple to quintuple correlation consistent polarized basis sets were performed for total energies, for the equilibrium CH distances re(CH), for singlettriplet separation energies, for energy barriers to linearity and for correlation energies. Post-HF calculations with Dunning basis sets of the literature are presented for comparisons.
Keywords: Ab initio CCSD(T) calculations; Extrapolations to Dunning basis set limits of infinity; Geometry of stationary points for lowest triplet and singlet states of methylene; Total energies; singlet-triplet separation energies; barriers to linearity and correlation energies Ab initio CCSD(T) calculations; Extrapolations to Dunning basis set limits of infinity; Geometry of stationary points for lowest triplet and singlet states of methylene; Total energies; singlet-triplet separation energies; barriers to linearity and correlation energies
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Neugebauer, A.; Häfelinger, G. Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties. Int. J. Mol. Sci. 2005, 6, 157-176.

AMA Style

Neugebauer A, Häfelinger G. Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties. International Journal of Molecular Sciences. 2005; 6(1):157-176.

Chicago/Turabian Style

Neugebauer, Alexander; Häfelinger, Günter. 2005. "Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties." Int. J. Mol. Sci. 6, no. 1: 157-176.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert