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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » NBO/AIM » 【求助】.47文件如何产生
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铜虫 (正式写手)

[交流] 【求助】.47文件如何产生 已有8人参与

兄弟姐妹们，请教一下，.47文件是怎么产生的啊？
对了，有NBOView的同学可否给发一份，万分感激！！！
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1楼 2010-06-20 21:24:18
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heyo_123(金币+1): 2010-06-21 08:42:17
引用回帖:
Originally posted by snoopyzhao at 2010-06-20 21:28:33:
你用什么软件？gaussian，gamess 还是其它……

另外，NBOView 似乎还没有见过有人共享过……

我用的是Gaussian~~~
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3楼2010-06-21 08:41:12
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snoopyzhao

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小木虫(金币+0.5):给个红包，谢谢回帖交流
heyo_123(金币+1):说得对！！ 2010-06-21 08:39:41
你用什么软件？gaussian，gamess 还是其它……

另外，NBOView 似乎还没有见过有人共享过……
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2楼2010-06-20 21:28:33
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snoopyzhao

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小木虫(金币+0.5):给个红包，谢谢回帖交流
heyo_123(金币+2):鼓励交流！！ 2010-06-21 14:05:31
其实搜一下就什么都有了……

http://www.chem.wisc.edu/~nbo5/faq.htm

How can I use NBO 5.9 with G09W or other binary PC-Windows programs?
        The Windows-based binary program G09W contains embedded L607 "NBO 3.1" that cannot be replaced by NBO 5.9. However, the ARCHIVE files produced by NBO 3.1 are still readable by all post-1980s versions of the NBO program, including GENNBO 5.0W. A practical strategy is therefore to use G09W/NBO3 to generate ARCHIVE (.47) files, which are subsequently used as input to GENNBO 5.0W for NRT, STERIC, CMO, PLOT, and other newer options. [Note, however, that the intrinsically interactive options (NCS, NJC, NEDA, $DEL) cannot be performed by stand-alone GENNBO 5.0W.] Details of FILE47 format and general GENNBO program usage are given in the NBO 5.0 manual.
The specific steps are as follows:
First, prepare the NBO archive (.47) file from your Gaussian run. To do so, just include the "archive" keyword and chosen filename "file=myjob" in the $NBO keylist of your Gaussian input file (with the usual POP=NBOREAD on the route card). You should find the "myjob.47" file produced by this run.
Second, modify the myjob.47 file by adding desired keyword options to the $NBO...$END keylist in the second line of this file. Then, with myjob.47 in the same directory, either (a) run GENNBO 5.0W and follow the prompts, or (b) run your OS-specific GENNBO (created with ENABLE.F and system compilers) from the OS prompt, with myjob.47 as standard input (viz., GENNBO < myjob.47 > myjob.out).
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4楼2010-06-21 09:35:52
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铜虫 (正式写手)
引用回帖:
Originally posted by snoopyzhao at 2010-06-21 09:35:52:
其实搜一下就什么都有了……

http://www.chem.wisc.edu/~nbo5/faq.htm

How can I use NBO 5.9 with G09W or other binary PC-Windows programs?
        The Windows-based binary program G09W conta ...

多谢~~~~
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5楼2010-06-21 09:57:10
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