## 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 Hartre
Completeness and linear independence of basis sets used in quantum chemistry
✍ Scribed by Bruno Klahn; Werner A. Bingel
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 690 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Infinite sets of functions in Hilbert space are characterized by their completeness properties and the extent of linear independence. Different measures of linear independence such as orthonormality, Gram's determinant, the special measure of linear independence, and the asymptotic dimension are related to each other and with the degrees of completeness such as overcompleteness, exact completeness, and incompleteness as far as possible.
📜 SIMILAR VOLUMES
Completeness theorems for Gaussian orbital and geminal basis sets of axial symmetry are proved in the space L 2 of square integrable functions and in the first and second Sobolev spaces H 1 and H 2 .
## 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
## Abstract Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization‐consistent pcS‐__n__ and pcJ‐__n__ (__n__ = 0, 1, 2, 3 and 4), and segmented contracted XZP, where
It is demonstrated, using the ground state of the water molecule, that the contribution of triply excited cotiIr;ttioas to electron correlation energies m closed-shell systems IS more sensitive to the degree of compteteness of the basis set than tfie component associated Hnth quadruply excited confi
We investigated the binding properties of the metalloprotease inhibitors hydroxamate, methanethiolate, and methylphosphoramidate to a model coordination site occurring in several Zn2؉ metalloproteases, including thermolysin. This was carried out using both the SIBFA (sum of interactions between frag