McLean/Chandler

McLean Chandler VTZ Available for Na through Ar(12.v8/i) and 2s9p) with several contraction schemes. 

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. ... 

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. 

Ditchfield, Hehre and Pople (1971) Krishnan et al. (1980) McLean and Chandler (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. 

A single dose oral LDso value of approximately 13,000 mg/kg was reported for mice, and 14 daily doses of 625 mg/kg were lethal for 6 of 20 exposed male mice (Hayes et al. 1986). In rats fed carbon tetrachloride in stock diets or protein-free diets, LDso values of 10,200 or 23,400 mg/kg, respectively were reported (McLean and McLean 1966). The authors attributed the difference in sensitivity in animals in this study to protein depletion which has reportedly afforded protection against carbon tetrachloride toxicity. This may result from protein depletion-induced reduction in cytochrome P-450 synthesis, with a consequent diminished metabolic activation of carbon tetrachloride to toxic metabolites. In other studies using rats, an LDso value of approximately 7,500 mg/kg was reported (Pound et al. 1973), while 17/20 animals were killed within 14 days of a single oral gavage exposure to 8,000 mg/kg (Thakore and Mehendale 1991). Doses as low as 400 mg/kg have resulted in the death of cats (Chandler and Chopra 1926). 

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... 

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