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Momentum space properties of various orbital basis sets used in quantum chemical calculations

✍ Scribed by Alfredo M. Simas; Art J. Thakkar; Vedene H. Smith Jr.

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
461 KB
Volume
21
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Momentum expectation values (p^k^), values of the momentum density P(p) at selected points, and coefficients in the MacLaurin and asymptotic expansions of P(p) are used to test the quality of various orbital basis sets previously used for the atomic helium Hartree‐Fock problem. The wellknown position‐space defects of Gaussian‐type orbital expansions are shown to have their momentum‐space counterparts. Expansions of even‐tempered Slater‐type orbitals are found to be rather accurate. The exponentially damped rational function is found to be the outstanding two‐parameter unconventional orbital.

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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
✍ Seongho Moon; David A. Case 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 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