Journal article
Sources of error in electronic structure calculations on small chemical systems
The Journal of chemical physics, Vol.124(5), pp.054107-054107-17
02/07/2006
Handle:
https://hdl.handle.net/2376/115946
PMID: 16468851
Abstract
The sources of error in electronic structure calculations arising from the truncation of the one-particle and n-particle expansions are examined with very large correlation consistent basis sets, in some cases up through valence 10-zeta quality, and coupled cluster methods, up through connected quadruple excitations. A limited number of full configuration interaction corrections are also considered. For cases where full configuration interaction calculations were unavailable or prohibitively expensive, a continued fraction approximation was used. In addition, errors arising from corevalence and relativistic corrections are also probed for a number of small chemical systems. The accuracies of several formulas for estimating total energies and atomization energies in the complete basis set limit are compared in light of the present large basis set findings. In agreement with previous work, the CCSD(T) method is found to provide results that are closer to the CCSDTQ and full configuration-interaction results than the less approximate CCSDT method.
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Details
- Title
- Sources of error in electronic structure calculations on small chemical systems
- Creators
- David Feller - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA. dfeller@owt.comKirk A PetersonT Daniel Crawford
- Publication Details
- The Journal of chemical physics, Vol.124(5), pp.054107-054107-17
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900548317401842
- Language
- English
- Resource Type
- Journal article