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cczjkd木虫 (正式写手)
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[求助]
关于高斯计算opt+freq的问题
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我用高斯计算，方式是opt+freq。命令行： # opt freq ub3lyp/lanl2dz geom=connectivity 计算输出文件里面在后半段出现： Job cpu time: 1 days 15 hours 59 minutes 54.0 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Mon Jul 1 05:40:40 2013. Link1: Proceeding to internal job step number 2. 接下来是： ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 最后的结尾处： Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 24 vectors were produced by pass 6. 是不是意味着我构型优化正确的而频率计算出错呢，请问怎么修改呢 |
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cczjkd
木虫 (正式写手)
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没有错误信息，结尾就是 Defaulting to unpruned grid for atomic number 74. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 24 vectors were produced by pass 6. 文件是断的，请问如何从chk中提取文件继续计算呢。 |
3楼2013-11-29 09:29:29
枪下游魂
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2楼2013-11-29 07:59:32
枪下游魂
木虫 (著名写手)
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4楼2013-11-29 09:38:19
