NBO6 and ORCA

NBO6 and ORCA

Postby jdacchio » Thu Oct 10, 2013 2:03 pm

Hello,

I was wondering how I could go about running nbo6 using ORCA 3.0.0, which was just released? Is it as easy as defining the environment variable GENEXE, and having it point to gennbo.i4.exe, gennbo.i8.exe, or nbo6.i4.exe?

Many thanks!

Jason
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Re: NBO6 and ORCA

Postby ericg » Thu Oct 10, 2013 7:44 pm

Jason,

To run NBO6 from ORCA 3.0, set two environment variables, GENEXE and NBOEXE. E.g.

Code: Select all
setenv GENEXE /opt/nbo6/bin/gennbo.i8.exe
setenv NBOEXE /opt/nbo6/bin/nbo6.i8.exe


That should do it!

Eric
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Re: NBO6 and ORCA

Postby Rintontin » Mon Dec 15, 2014 12:19 pm

If you are Ubuntu user this will help you to add the environment variable permanently. Use the following command, for editing the file environment:

sudo gedit /etc/environment

Adds the following three lines to the file environment:
export ORCA=/path/to/orca.x
export GENEXE=/path/to/nbo6/bin/gennbo.i8.exe
export NBOEXE=/path/to/nbo6/bin/nbo6.i8.exe

:D
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