Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5142488 | Arabian Journal of Chemistry | 2016 | 5 Pages |
Abstract
Energy is in all cases about 12-15 kcal molâ1. For the LDA (XC potential in SCF) the DZ and TZ2P basis sets have been used. Furthermore, for the GGA(BLYP), GGA(BP) and GGA(PW91) method, the DZ basis set have been just used, due to the cost of calculations. The result showed that surprisingly the simple LDA(TZP) method has the minimum of energy, comparing the others. All the attempts for optimizing the mentioned dimer using B3LYP and OLYP methods failed.
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Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
A. Akbari, I. Sheikhshoaie, S.Y. Ebrahimipour,