Basis sets McLean-Chandler

Matrix element, 55, 103 McLean-Chandler basis sets, 160 Mean held approximation, 64 Metal coordination compounds, force held, 36 Metropolis sampling, in Monte Carlo techiuques, 376... 

McLean, A.D. Chandler, G.S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=ll-18 J. Chem. Phys. 72 5639-5648, 1980. 

McLean and Chandler developed a similar set of contracted basis sets from Huzinaga s primitive optimized set for second row elements. A DZ type basis is derived by contracting (12s8p) —> [5s3p], and a TZ type is derived by contracting (13s9p) —> [6s4p]. The latter contraction is 6,3,1,1,1,1 for tlie s-functions and 4,2,1,1,1 for the p-functions, and is often used in connection with the Pople 6-3IG when second row elements are present. 

The atomic basis consists in a double-zeta set expanded with polarization functions (DZP) and augmented by diffuse functions (DZPR). Exponents and contraction coefficient are from McLean and Chandler 1980 [18] diffuse functions, centered on the heavy atoms with exponents of 0.023 for the s orbitals and 0.021 for the p orbitals are from Dunning and Hay 1977 [34]. Extension of the DZP basis set with two sets of diffuse s (0.0437, 0.0184) and p (0.0399, 0.0168) functions (DZPRR) has also been tested. 

The McLean-Chandler triple- basis set employed for aluminum was (12s9p/6s5p), expanded with two sets of polarization functions with exponents = 0.8 and 0.2. ... 

In the Ci2 method, the 6-31IG basis set and its derivatives are not defined for second-row atoms instead, a basis set optimized by McLean and Chandler (1980) is used. 

McLean and Chandler developed a similar set of contracted basis sets from used, however, the occupation number may have any value between 0 and 2. The ANO ... 

McLean and Chandler developed a similar set of contracted basis sets from... 

McLean and Chandler have developed a similar set of contracted basis sets from Huzinaga primitive optimized sets for second row elements. A DZ type basis is derived by contracting (12s8p) [5s3p], and a TZ type is derived by contracting... 

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