Using Locally Dense Basis Sets for the Determination of Molecular Properties
β Scribed by DiLabio, G. A.
- Book ID
- 125975000
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 154 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the soβcalled polarized basis sets without any major deterioration of the computed data for molecular dipole moments,
This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets
Completeness condltlons have been appkd III thz theory of molecular magnetrc properttes to determme the best gauge for a given basis set They can smukly be used to optmuse the basis for a fLxed gauge orlgm Test results mdlclte that the gauge dependence of the calculated properties can be slgmfkantly