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cczjkd

木虫 (正式写手)

[求助] 关于高斯计算opt+freq的问题

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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枪下游魂

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引用回帖:
3楼: Originally posted by cczjkd at 2013-11-29 09:29:29
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  ...

那你是如何判断频率计算出错了呢?
输入文件中%chk=xxxx.chk就可读取chk文件,建议备份,因为这个文件会被直接覆盖掉
4楼2013-11-29 09:38:19
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枪下游魂

木虫 (著名写手)

【答案】应助回帖

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感谢参与,应助指数 +1
gkf高: 金币+2 2013-11-29 15:26:48
cczjkd: 金币+10, 有帮助 2013-12-06 19:14:59
没错,结构优化正常结束,但是你没贴出具体出错信息,所以无法判断如何修改。可以先算结构,在读取chk文件继续算频率。
2楼2013-11-29 07:59:32
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cczjkd

木虫 (正式写手)

引用回帖:
2楼: Originally posted by 枪下游魂 at 2013-11-29 07:59:32
没错,结构优化正常结束,但是你没贴出具体出错信息,所以无法判断如何修改。可以先算结构,在读取chk文件继续算频率。

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
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