New relativistic effective core potentials for heavy elements
β Scribed by Christina Wittborn; Ulf Wahlgren
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 429 KB
- Volume
- 201
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
The generalized relativistic effective core potential GRECP method is analyzed from theoretical and computational points of view. The Hamiltonian in the frozen-core approximation is compared with the Hamiltonian containing the GRECP operator. It is demonstrated that the GRECP operator can be derived
The iodine clusters I2(1~-), i2(3Hu), 12 (25~) and 13 (~g), as well as excited states of I~-(2~+) and I3 (lEg), have been examined by means of different ab initio methods ranging from the SCF-HF to the QCISD(T) theoretical levels coupled with the relativistic effective core potential approach in a n
Analytical first and second derivatives for effective core potentials are reported. The computational implementation of the dcrivativc formulas makes use of new integral routines which take advantage of the shell concept. Test calculations for H,SnBr and F,AsS demonstrate the efficiency of the analy
Correlation-consistent valence basis sets were developed for the third-row main block Ε½ . elements K, Ca, GaαKr for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both HartreeαFo