Dear All,
i have gone through the gaussian nbo tutorials and i tried to find the orbital contributions in homo and lumo energy levels. But when i used $nbo cmo $end in the last line of the gaussian input, it shows error msg "gaussian finds string as a input". please could you please tell me how to find the canonical molecular orbital informations from Gaussian output file?
Try to use an MO icon and select the appropriate check file concerned to your input file and then select either HOMO or LUMO or both and click on update. I hope this may helps you.
Generally, Gaussian shows this error message when you have forgotten the title line. Check syntax again and put in title line.
Otherwise you can go to Gaussian page and look for this relevant error message and how to fix them. http://www.gaussian.com/
Dear Sohan Hazra,
in the input line, i gave pop=nboread command, i prepared the input file as per the gaussian tutorial. here i attached the input file that i generated during the run for formamide molecule and the input file given in the tutorial for your kind reference.
you can find the input file given in the tutorial in the following link
http://nbo6.chem.wisc.edu/ex_cmo.htm
i attached the input file that i created during the run.
thank you advance,
with best regards,
by
karthick
Try deleting this line %chk=MO.chk and making # hf/3-21g pop=nboread as your title line. Let me know if it works.
Dear Sir,
Again it shows the same error, please find the error message below
Error: Unrecognizable keyword >>CMO
One more thing, are you using Gaussian 09 or any earlier versions, because it might be that the earlier versions do not recognise the job.
Hope you will solve the problem. Try searching through Gaussian's website.
Yes sir, i tried both 03 and 09W versions of gaussian. it gives the same error output. In the tutorial they mentioned G9X in brackets. i don't think error is due to version compatibility.
Dear Sohan Hazra,
You are right. The CMO keyword is available in NBO 6.0 only.
Dear Sohan Hazra,
You are right. The CMO keyword is available in NBO 6.0 only.
i don't have NBO 6.0 version software of Gaussian. we can solve the problem, if NBO 6.0 is available.
I dont know about that so i cant help u there..sorry..
But best of luck with your endeavours
Dear. T. Karthick
I read FAQ in NBO 6 website. see below.
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How can I use NBO 6.0 with G09W or other binary PC-Windows programs?
Newer NBO6-compatible G09W binaries will work immediately with NBO 6.0 binaries in full-featured interactive manner. However, earlier G09W versions can only work (non-interactively) with NBO 6.0 in stand-alone GenNBO mode, by using the older NBO3-level ARCHIVE (.47) files from G09W that are still readable by current NBO programs. (Transient problems with .47 files from G09 Rev. C.01 were resolved.)
The specific steps are as follows:
(1) Create the NBO archive file (xxx.47) from your G09W run. To do so, 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), then look for the "myjob.47" file produced by this run.
(2) Modify the myjob.47 file by adding the desired keyword options to the $NBO...$END keylist in the second line of this file. Then give the command "gennbo myjob" and look for the "myjob.nbo" output file that results.
I wish you luck.
Dear Lee,
Your answer is useful and only one confusion that, where we have to include this 'gennbo myjob" command?
I have generated myjob.47 file and added CMO keyword in the second line. What i have to do next? Could you please elaborate?
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