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首页> 外文期刊>Journal of Computer Chemistry, Japan -International Edition >Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*―
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Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*―

机译：高斯和游戏基础集之间的差异（ii）-6-31g和6-31g * -

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摘要

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.
机译：通过简单地指定诸如6-31G的基础设置名称，可以使用高斯和Gamess，即AB Initio分子轨道方法的计算代码。但是，如果具有公共名称的单独基础设置没有相同的参数集，则具有两种代码的计算各自产生不同的结果。以前，我们使用高斯和Gamess进行含有第三周期元素的氢化物的STO-3G计算，并比较结果[ j。计算。化学。 JPN。， 18,194（2019）]。在本研究中，我们使用6-31g和6-31g * 36分子含有第一至第四周期元素（h，be，n，Ne，Na-Kr），并比较使用两种代码计算的结果。对于含有第一至第三周期元素（H，BE，N，NE，NA-AR）的分子，除Si之外，通过高斯和Gamess获得的优化结构和总能量几乎是相同的，而两种代码给出了不同的结果对于K，CA和GA-KR，因为两种代码中使用的基数是不同的。另一方面，SC-Zn的结果达成一致。当使用高斯和游戏码计算的结果进行比较或组合时，需要严格检查输入数据是否产生足够准确的计算结果。

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