NBOPro6 pictures

NBOPro6 pictures

Postby salcordris » Sun Aug 07, 2016 5:20 am

Hello,

I hope that is in the right subforum. I got it finally running. Now, after i did a nboanalysis and wanted to look at the nbo, i had a problem with the visualization. It shows just a small fragment and the orbital isnt in the center (see attachment).
is there a command where i can center the molecule? I couldn't find anything in the manual.

Best

EDIT:

I get a .47 file after my calculation and a .nboout. But the .nboout file is empty. Will this cause any problems? I hope not, as i analyze only the .47 file with the nbopro6 program.
It would be nice if you could help me.
I found the following error in the Output file from my orca calculation:
"Error returned from the GENNBO program
Return code = 1"
How do I fix it?
Attachments
pic.zip
Sorry i couldnt upload the pic as bmp, so it is in a zip
(40.28 KiB) Downloaded 15 times
salcordris
 
Posts: 13
Joined: Sat Jul 02, 2016 2:28 am

Re: NBOPro6 pictures

Postby negoty » Mon Aug 08, 2016 2:36 am

Hello,
For visualization I recommend you use Chemcraft (http://www.chemcraftprog.com/download.html). With this you simply open the created .31 file. The program will ask you for the paths of the remaining orbital files which usually should be the same ones and you're good to go. You can select and render all orbitals and all orbital sets without any hassle.

Regards
negoty
 
Posts: 7
Joined: Tue Jun 28, 2016 10:48 pm

Re: NBOPro6 pictures

Postby salcordris » Tue Aug 09, 2016 3:14 pm

Thank you for your reply, but i dont have access to chemcraft.

In addition, how do i solve the issue, that the .nboout file is empty?

Best salcordris
salcordris
 
Posts: 13
Joined: Sat Jul 02, 2016 2:28 am

Re: NBOPro6 pictures

Postby negoty » Wed Aug 10, 2016 4:24 am

I'm afraid, I don't know...
negoty
 
Posts: 7
Joined: Tue Jun 28, 2016 10:48 pm

Re: NBOPro6 pictures

Postby ericg » Thu Aug 11, 2016 2:03 pm

Are your .nboout files always empty? More information would be helpful to resolve this issue.

Eric
ericg
 
Posts: 265
Joined: Sat Dec 29, 2012 9:31 am

Re: NBOPro6 pictures

Postby salcordris » Mon Aug 15, 2016 4:22 pm

Dear Eric,

thank you for your reply. I tried with command and so on, and now i got a .nbo file instead of a .nboout file.
Could you please check, if this is a valid file? because it doesn't make sense to me.
I see that i can't upload the file directly, so i put it in a normal .txt file.

Thank you for your help.

Best

EDIT: I get the following error message in nbopro, when i try to use nbosearch (after using nborun with the mcb=-3 command):
"forrtl: severe (172):program exception - exception code = 0x8 (8)"

again thank you for your help and time eric
Attachments
outputnbo.txt
extracted from the .nbo file
(149.6 KiB) Downloaded 10 times
salcordris
 
Posts: 13
Joined: Sat Jul 02, 2016 2:28 am

NBO_Pictures

Postby Ubeiden » Fri Aug 26, 2016 10:09 am

Ubeiden
 
Posts: 7
Joined: Wed Jun 08, 2016 5:19 pm


Return to General NBO Discussion

Who is online

Users browsing this forum: Google [Bot] and 1 guest

cron