Basis-Set Quality and Basis-Set Bias in Molecular Property Calculations
β Scribed by Dr. Dmitrij Rappoport
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 794 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1439-4235
No coin nor oath required. For personal study only.
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,
## Abstract Relativistic singleβfamily exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms ~1~H through ~80~Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere a
## Abstract Basisβset balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,
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
A new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the Ε½ . LCAO coefficients versus the ln β£ of the respective primitives can provide simple guidelines to establish the range over which the basis set should be develop