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

doi:10.3390/i6010157

This article is

freely available
re-usable

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

Alexander Neugebauer¹ and Günter Häfelinger^2,*

¹ Saarland University, Pharmaceutical and Medicinal Chemistry, Im Stadtwald, Building 32, D-66123 Saarbruecken, Germany ² University of Tuebingen, Institute of Organic Chemistry, Auf der Morgenstelle 18, D-72076, Tuebingen, Germany

* Author to whom correspondence should be addressed.

Received: 8 October 2004; in revised form: 10 December 2004 / Accepted: 10 December 2004 / Published: 31 January 2005

Download PDF Full-Text [333 KB, uploaded 28 August 2008 16:06 CEST]

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 r_e(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

Article Statistics

Click here to load and display the download statistics.

Cite This Article

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