Connecting Orca with NBOPRO6

Re: Connecting Orca with NBOPRO6

Postby salcordris » Thu Aug 25, 2016 3:58 pm

Igor wrote:I have a similar problem but I can't find the solution. Can you recommend me something?


Hello Igor,

I am using NBOPro6 with orca.

I put my pathvariables like this:

\C:\nbopro6\gennbo.i8.exe;\C:\nbopro6\nbo6.i8.exe;

as I have my programm installed in the folder \C:\nbopro6.

After that I started the cmd line and put in the following:

Path C:\nbopro6\nbo6.i8.exe;
Path C:\nbopro6\gennbo.i8.exe
set NBOEXE=C:\nbopro6\nbo6.i8.exe
set GENEXE=C:\nbopro6\gennbo.i8.exe

After you generated your .47 file you can put it in your nbopro folder and run the nbopro programm. Choose the second option and use PLOT4 to generate .31 files and so on. If you use orca, dont forget to use the MCB=-3 command.
Use Chemcraft (I need this, because the Search function leads to an error message, which kills the program) to open your .31 file, use tools and then "render molecular orbitals"

i still don't get the .37 file, my .40 file is empty and i can't use the 4th option of the nbopro6 program, because there is an error. So I still need to check it if I have time.

I hope this will help you. If i can fix the issues, i will update.

Best,

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

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