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jackwangee金蟲 (小有名氣)
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[求助]
oniom 方法中固定MM區(qū),就會(huì)出現(xiàn)L103錯(cuò)誤。怎么辦?
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oniom(b3lyp/3-21G:amber=hardfirst)=embed opt GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.336737487 RMS 0.035528406 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) NRF ne Abs NRFX Error termination via Lnk1e in /share/usr/g09/l103.exe at Wed Apr 15 21:18:35 2015. Job cpu time: 0 days 0 hours 4 minutes 41.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 6 Scr= 1 |
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