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April 7, 2020

Gaussian G16 Support Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » Gaussian G16 Support « Previous Next »

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Posted on Friday, March 24, 2017 - 3:16 pm:   

We recently acquired the Gaussian G16 engine. I noticed that WebMO interfaces for Gaussian only seems to go up to G09 (which we currently have working). Is there planned support for G16 or is there an easy way to add it myself?
Posted on Thursday, May 04, 2017 - 11:31 am:   

Our institution is experiencing the same problem with connecting WebMO to Gaussian 16. If anyone finds a solution, we would also love to know about it!
Shawn Cutting
Unregistered guest
Posted on Friday, May 05, 2017 - 3:31 pm:   

We have figured out how to make this work with Gaussian16 on a Linux server. Here are the steps:
(all of the following assume that your Gaussian16 install is in /usr/local/g16)

1. Create a symlink to the /usr/local/g16 as g09:
ln -s /usr/local/g16/ /usr/local/g09

2. Create a symlink to the g16 executable as g09:
ln -s /usr/local/g16/g16 /usr/local/g16/g09

3. We did this as well, assuming that WebMO needed it:
Edit /usr/local/g16/g16setup (create the file if necessary) and put this into the file:
export $g16root=/usr/local
export GAUSS_SCRDIR=/usr/local/scratch # This is whatever folder you want your temporary files to be placed in
source $g16root/g16/bsd/g16.profile

4. Copy that file to /usr/local/g16/g09setup (again, not sure if this file is needed by WebMO)

5. Add webmo to the gaussian group:
usermod -a -G gaussian webmo

6. We installed Webmo to a common web folder (not in a user's folder). Since webmo is a user on the system, it has a home folder and it's .bash_profile file needed to contain the following (it's the same as in step 3 above):
export $g16root=/usr/local/
export GAUSS_SCRDIR=/usr/local/scratch
source $g16root/g16/bsd/g16.profile

7. For good measure, we added apache to the gaussian group as well:
usermod -a -G gaussian apache

8. Restart Apache:
service httpd restart

Log into WebMO as admin and make sure that the default G09 interface is loaded, and it should work.

Good Luck!!

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