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How do I find the canonical molecular orbital informations from...
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Nicole Williams
How do I find the canonical molecular orbital informations from...
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?
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?
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.
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. T. Karthick I read FAQ in NBO 6 website. see below. ---------------------------------------------------------------------------------------------------------- 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. T. Karthick I read FAQ in NBO 6 website. see below. ---------------------------------------------------------------------------------------------------------- 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?
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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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.
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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.
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.
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I dont know about that so i cant help u there..sorry..
But best of luck with your endeavours
I dont know about that so i cant help u there..sorry..
But best of luck with your endeavours
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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.
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.
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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.
More
VOTE
Dear. T. Karthick
I read FAQ in NBO 6 website. see below.
----------------------------------------------------------------------------------------------------------
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. T. Karthick
I read FAQ in NBO 6 website. see below.
----------------------------------------------------------------------------------------------------------
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.
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Does that solve your problem? As in NBO 6.0 is available to you?
Does that solve your problem? As in NBO 6.0 is available to you?
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Hope you will solve the problem. Try searching through Gaussian's website.
Hope you will solve the problem. Try searching through Gaussian's website.
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i don't have NBO 6.0 version software of Gaussian. we can solve the problem, if NBO 6.0 is available.
i don't have NBO 6.0 version software of Gaussian. we can solve the problem, if NBO 6.0 is available.
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