NBO calc does not finish

NBO calc does not finish

Postby johanna » Tue Aug 16, 2016 9:51 am

hello,

I have some problems with my NBO calculations... I try to perform a NBO analysis in order to later visualize some orbitals. I use Gaussian 09 and NBO 6. I have one file with which the calculation works fine (it´s the Try+ file I attached). If I now want to perform (almost) exactly the same calculation on another molecule (cis-HI) it fails. Here I put my latest input file where I used another functional and basis set, but I already tried different settings. I really wonder what is wrong here.

I get no error message from the NBO calculation. To me it seems that it just stopps at some point. The files cis-5-HI_NBO.31 to cis-5-HI_NBO.48 are produced but empty. In the Try+ case they contain the information they should. I also attach the NBO part of the output file of the calculations that does not work.

I hope somebody can help me!!

Thanks in advance,
Johanna
Attachments
NBO_output.PNG
NBO output for cis-HI
NBO_output.PNG (96.13 KiB) Viewed 164 times
NBO_input_HI.PNG
input for cis-HI (this fails)
NBO_input_HI.PNG (26.53 KiB) Viewed 164 times
NBO_input_Try.PNG
input for Try+ (this works)
NBO_input_Try.PNG (34.95 KiB) Viewed 164 times
johanna
 
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Re: NBO calc does not finish

Postby ericg » Tue Aug 16, 2016 11:43 pm

Johanna,

Download and install the most recent version of NBO6. I see that you're using a 2013 version of the program. The update will likely correct this problem (there's probably a linear dependence issue in the calculation).

Eric
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Joined: Sat Dec 29, 2012 9:31 am

Re: NBO calc does not finish

Postby johanna » Wed Aug 17, 2016 1:41 am

Dear Eric,

thank you, I will try this!

Johanna
johanna
 
Posts: 2
Joined: Tue Aug 16, 2016 8:31 am


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