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【求助】急急,gaussain优化和频率计算是出错
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求助各位高手: 我在做一个化合物opt freq时,作业没有正常结束,优化时只有三个收敛(为下一步所做的取代计算没有收敛) 其opt的输出结尾是: THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 1 days 18 hours 45 minutes 28.3 seconds. File lengths (MBytes): RWF= 382 Int= 0 D2E= 0 Chk= 48 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 22 13:54:12 2008. Link1: Proceeding to internal job step number 2. 以下是freq的输出文件结尾部分 FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=T Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. CalDSu exits because no D1Ps are significant. There are 156 degrees of freedom in the 1st order CPHF. 156 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 156 vectors were produced by pass 1. Erroneous read. Read -1 instead of 7179624. fd = 4 g_read 请问以上这些是什么意思,到底是哪里出错了,该怎么改进 [search]gaussain 优化[/search] [ Last edited by lei0736 on 2008-11-24 at 23:39 ] |
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2楼2008-11-24 16:06:01
3楼2008-11-24 16:16:42
pllyf2006
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4楼2008-11-24 18:56:48
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