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[求助]
Gauss计算加了溶剂化以后，就不收敛了
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错误提示如下 Cycle 3 Pass 1 IDiag 1: Compute SCI-PCM surface. WARNING! Serious error in surface integrals. Nuclear flux = 121.00 Qnuc = 123.00 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 /public/home/WWangwei/opt//g09/l502.exe at Mon Mar 20 21:48:19 2017. Job cpu time: 0 days 0 hours 20 minutes 9.8 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 |
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2楼2020-12-24 08:17:13
