本帖最后由 LGC020305 于 2019-10-9 22:04 编辑
Q化学 5.2
(s1) 手册 3.6： 多步计算。If any single job fails, Q-Chem proceeds to the next job in the batch file, for good or ill.
搞毛线啊，第一步失败了，程序还继续算第二部。 这不就是菜鸟IOp(5/13=1)吗？！
It is sometimes useful to place a sequence of jobs into a single Q-Chem input file, where the individual inputs should be separated from one another by a line consisting of the string @@@.
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If any single job fails, Q-Chem proceeds to the next job in the batch file, for good or ill.
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No check is made to ensure that dependencies are satisfied, or that information is consistent. For example, in a geometry optimization followed by a frequency calculation, no attempt is made by the latter to check that the optimization was successful.
(s2) 手册 9.6：更正：手册有毒。QCHEM支持ECP解析频率了。
（乌龟爬的逗比，测试了一下速度比搞死不死慢很多，100 个原子的体系1010个基函数是搞死1/3的速度）
Q-Chem cannot calculate analytic second derivatives of the nuclear potential-energy term when ECPs are used, and must therefore resort to finite difference methods.
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发表于 Post on 2019-10-3 22:21:50
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发表于 Post on 2019-10-4 04:37:21
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