Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms\_ Minimum bases are given for carbon. nitrogen and oxygen, and a m
Evaluation of small Gaussian basis sets for ab-initio calculations on biologically active molecules
β Scribed by P. Graf; E. L. Mehler
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 596 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0020-7608
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To clarify the efficiency of the molecular orbital (MO) method based on the density functional theory (DFT) for describing the stacking properties of DNA bases, we have investigated the stacking energy of the cytosine dimer by using the Gaussian programs and our developed MO program based on DFT and
## Abstract Uniform quality basis sets (UQβNG; __N__=3, 4, 5), with __s__ = __p__ and __s__ β __p__, and a 6β31 __G__^\*^ basis set have been optimized for the sulfur atom. These uniform quality basis sets in their uncontracted and contracted forms were used, together with other basis sets reported