Basis set effects and gauge dependence of magnetic properties. A detailed study of carbon monoxide
✍ Scribed by Joseph D. Augspurger; Clifford E. Dykstra
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 520 KB
- Volume
- 183
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The gauge dependence of the molecular magnetic susceptibility, of the 13C and "0 chemical shifts, and of their lirst-order dependence on an applied uniform electric field, has been examined in detail for carbon monoxide. We have calculated magnetic properties with a number of basis sets, ranging from double zeta to an extended set that was triple zeta, triply polarized with diffuse valence functions and a 4f function. The results show that the quality of gauge insensitivity may be achieved fortuitously for small bases for which the property values are not accurate. Criteria for optimal basis set choices for magnetic property calculations are presented.