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April 25, 2019

NBO 6.0 and G16 Support Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » NBO 6.0 and G16 Support « Previous Next »

Author Message
Clayton Spencer
Unregistered guest
Posted on Wednesday, August 01, 2018 - 3:50 pm:   

Currently WebMO offers an interface to the natural bond orbital population analysis method through Gaussian. The NBO version 3.0 is currently available as part of the Gaussian distribution. NBO version 6.0 is available for purchase and has an interface to G16. It would be nice if WebMO could interface with NBO6 as well.

When I select Natural Population Analysis from the calculation type and look at the generated input file, the route section is (for example):
#N APFD/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity

All that needs to be changed (and I have done this manually and it seems to work) is to change the POP switch to POP=(FULL,NBO6Read).

I can't seem to find where in the code to make that change so that the route section is generated correctly for NBO6.

Please advise. Thanks,
--Clayton
JR Schmidt
Moderator
Username: Schmidt

Post Number: 614
Registered: 11-2006
Posted on Wednesday, August 01, 2018 - 3:52 pm:   

This needs to be changed (if desired) in the Gaussian job template. It is in gaussian.tmpl, located in <webmo_cgi>/interfaces/gaussian.tmpl.
Clayton Spencer
Unregistered guest
Posted on Thursday, August 02, 2018 - 12:02 pm:   

Thanks!

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