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greatqi

木虫 (正式写手)

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专业: 理论和计算化学

[交流] [求助]溶剂中优化结构: died at link502

出错信息"It is probable that some of the solute is outside the cavity and/or
parts of the cavity surface cannot be reached from the origin.
Try more integration points or a different set of integration origins.
Surface Problems in SciFoc"
How to "Try more integration points or a different set of integration origins."
I tried sevral methods to modify it so that it can work well from link502.
象在关键词中加# opt b3lyp/6-31+g(d,p) scrf=(scipcm,solvent=cyclohexane)
surface=SAS之类的,或者改变孔穴的办法我想从这方面入手,但是却一直没有成功,还请各位指导一下,谢谢了.

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