Originally posted by snoopyzhao at 2009-8-22 16:29:
.47 文件吧？你确定是 .46？

参看这里：

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).