Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*―

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  • TAKEUCHI Munetaka
    Faculty of Science and Engineering, Tokyo City University, 1-28-1 Tamazutsumi, Setagaya-ku, Tokyo, 158-8557, Japan
  • YOSHIDA Masafumi
    Faculty of Science and Engineering, Tokyo City University, 1-28-1 Tamazutsumi, Setagaya-ku, Tokyo, 158-8557, Japan
  • NAGASHIMA Umpei
    Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, Yokohama, 236-0027, Japan

説明

<p>Gaussian and GAMESS, which are calculation codes for the ab initio molecular orbital method, can be used by simply specifying a basis set name such as 6-31G. However, if an individual basis set with a common name does not have the same parameter set, the calculations with the two codes will each produce a different result. Previously, we used Gaussian and GAMESS for STO-3G calculations of hydrides containing third-period elements and compared the results [J. Comput. Chem. Jpn., 18, 194 (2019)]. In this study, we used 6-31G and 6-31G* for 36 molecules containing a first- to fourth-period element (H, Be, N, Ne, Na-Kr) and compared the results calculated using the two codes. For molecules containing a first- to third-period element (H, Be, N, Ne, Na-Ar) except Si, the optimized structure and total energy obtained with Gaussian and GAMESS were almost the same, whereas the two codes gave different results for K, Ca, and Ga-Kr because the basis parameters used in the two codes are different. On the other hand, the results for the Sc-Zn were in agreement. When the results calculated using Gaussian and GAMESS codes are compared or combined, it is necessary to severe check whether or not the input data produces a sufficiently accurate calculation result.</p>

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