کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591476 | 1507016 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms](/preview/png/9591476.png)
چکیده انگلیسی
Contracted basis sets of double zeta (DZ) valence quality for H, He, first- and second-row atoms are constructed from fully-optimized Gaussian basis sets generated in this work. A single set of Gaussian polarization functions (d symmetry) optimized at the MÏller-Plesset second-order (MP2) level was added to the DZ set. Then, this set is augmented with diffuse (s and p symmetries) and polarization (d symmetry) functions that were optimized for the anion at the HF and MP2 levels, respectively. The accuracy of the sets generated in this work is compared with the widely used correlation consistent basis sets of Dunning et al.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 718, Issues 1â3, 31 March 2005, Pages 219-224
Journal: Journal of Molecular Structure: THEOCHEM - Volume 718, Issues 1â3, 31 March 2005, Pages 219-224
نویسندگان
A. Canal Neto, E.P. Muniz, R. Centoducatte, F.E. Jorge,