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【求助】NBO中的.47文件是怎么生成的？
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如题，希望能给个例子 我有一篇论文要修改，马上就要到修改的期限，希望有人能帮忙，知道的能留下QQ联系 [ Last edited by yjcmwgk on 2009-11-13 at 19:21 ] |
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whongj(金币+6,VIP+0):谢谢 3-11 07:58
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http://www.chem.wisc.edu/~nbo5/faq.htm Q3. How can I use NBO 5.0 with G98W or G03W? The Windows-based binary programs G98W or G03W contain embedded L607 "NBO 3.1" that cannot be replaced by NBO 5.0. 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 G03W/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). |
2楼2009-03-11 02:31:37