Baldoví José J, Clemente-Juan Juan M, Coronado Eugenio, Gaita-Ariño Alejandro, Palii Andrew
Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, C/Catedrático José Beltrán, 2, E-46980, Paterna, Spain.
J Comput Chem. 2014 Oct 5;35(26):1930-4. doi: 10.1002/jcc.23699. Epub 2014 Aug 4.
The crystal field approach used by SIMPRE is analyzed, verifying the exactness of the results concerning energy levels and magnetic properties calculated by the package. To coincide with the prevailing conventions, we reformulate the presentation of the crystal field parameters, so that the results are now, also from a formal point of view, strictly correct. New calculations are presented to test the influence of neglecting the excited J states, a common but critical approximation employed by SIMPRE. For that, we examine the case of Er(trensal) complex (H3 trensal = 2,2',2″-tris(salicylideneimino)triethylamine) where the influence of this approximation is found to be minimal. A patched version of the code, SIMPRE 1.1, and an updated version of the user manual are now available. Finally, we comment on "Software package SIMPRE - revisited," which apparently revisits a software package without inspecting or using the code.
对SIMPRE所采用的晶体场方法进行了分析,验证了该软件包计算的能级和磁性结果的准确性。为了与现行惯例一致,我们重新表述了晶体场参数的呈现方式,这样从形式角度来看,结果现在也是严格正确的。给出了新的计算结果以测试忽略激发J态的影响,这是SIMPRE采用的一种常见但关键的近似方法。为此,我们研究了Er(trensal)配合物(H3 trensal = 2,2',2″-三(水杨基亚氨基)三乙胺)的情况,发现这种近似方法的影响极小。现在有代码的补丁版本SIMPRE 1.1以及用户手册的更新版本。最后,我们对《软件包SIMPRE - 再探讨》进行了评论,该文显然在未检查或使用代码的情况下对一个软件包进行了再探讨。