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isabellee

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[交流] 【求助】ERROR 分析求助已有1人参与

我用SCIPCM模型计算溶剂效应，总是出错，但是也不知道应该怎么处理，拷出来让大侠们给分析分析，最好能给我个解决建议，不胜感激~~！！
2070
WARNING!  Serious error in surface integrals.
Nuclear flux =    57.13 Qnuc = 56.00 Error in int =    0.00
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
Error termination via Lnk1e in e:\gaussian\l502.exe at Wed Feb 02 19:55:44 2011.
Job cpu time:  0 days  8 hours  6 minutes 18.0 seconds.
File lengths (MBytes):  RWF=    25 Int=    0 D2E=    0 Chk=    8 Scr=    1

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