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P041 A comparison of two functional methods for calculating joint centers and axes in a clinical setting

โœ Scribed by A. Rozumalski; M.H. Schwartz

Book ID
117677771
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
76 KB
Volume
28
Category
Article
ISSN
0966-6362

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๐Ÿ“œ SIMILAR VOLUMES

A comparison of quantum chemical models
A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation
โœ Seongho Moon; David A. Case ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 211 KB

## Abstract This article compares several quantum mechanical approaches to the computation of chemical shielding tensors in peptide fragments. First, we describe the effects of basis set quality up to the complete basis set (CBS) limit and level of theory (HF, MP2, and DFT) for four different atoms