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zky322003

铜虫 (小有名气)


[交流] 【求助】高斯09优化激发态几何后算频率出错。求教改正方案。

Normal termination of Gaussian 09 at Fri Aug 13 05:08:00 2010.
Link1:  Proceeding to internal job step number  2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RTD-B3LYP(FC)/6-3
1G Freq
----------------------------------------------------------------------
QPErr --- A syntax error was detected in the input line.
Check SCRF=Check Test GenChk RTD-B3LYP(F
                              '
Last state="GCL"
TCursr= 1046 LCursr=   53
Error termination via Lnk1e in /public1/Gauss09.A02/g09/l1.exe at Fri Aug 13 05:08:00 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.3 seconds.
File lengths (MBytes):  RWF=   1117 Int=      0 D2E=      0 Chk=    106 Scr=      1
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abbott

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zky322003(金币+4): 十分感谢,请在帮帮忙! 2011-02-27 00:00:47
QPErr --- A syntax error was detected in the input line.
Check SCRF=Check Test GenChk RTD-B3LYP(F

请仔细读读这句
2楼2011-02-26 13:12:41
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zky322003

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引用回帖:
Originally posted by abbott at 2011-02-26 13:12:41:
QPErr --- A syntax error was detected in the input line.
Check SCRF=Check Test GenChk RTD-B3LYP(F

请仔细读读这句

感谢你帮忙,请帮我看一下,这是我输入时写的命令。优化结束后,计算频率就出现了上述情况
# b3lyp/6-31g td iop(5/13=1) opt freq=noraman
难道说TD优化和算频率需要分开?
请问你遇到过这种情况吗?
3楼2011-02-27 00:00:25
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abbott

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zky322003(金币+1): 怎么解决的? 2011-03-04 15:36:20
说明书上有写的......
4楼2011-03-02 22:52:35
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jjww0001

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zky322003(金币+1): 怎么改正? 2011-03-04 15:36:05
引用回帖:
Originally posted by zky322003 at 2011-02-26 10:10:34:
Normal termination of Gaussian 09 at Fri Aug 13 05:08:00 2010.
Link1:  Proceeding to internal job step number  2.
----------------------------------------------------------------------
#N Geo ...

下边这个逗号打在scrf=check上,显然应该是这个关键词出错了
5楼2011-03-03 08:01:53
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