The discussion forums in the XSEDE User Portal are for users to share experiences, questions, and comments with other users and XSEDE staff. Visitors are welcome to browse and search, but you must login to contribute to the forums. While XSEDE staff monitor the lists, XSEDE does not guarantee that questions will be answered. Please note that the forums are not a replacement for formal support or bug reporting procedures through the XSEDE Help Desk. You must be logged in to post to the user forums.

« Back to Research Topics

Computational Chemistry -Advice for Gaussian submission scripts

Combination View Flat View Tree View
Threads [ Previous | Next ]
Computational Chemistry -Advice for Gaussian submission scripts
gausssian computational chemistry scripts
1/31/14 8:46 PM
I am a frequent user of XSEDE and gaussian (Trestles).

When I started with XSEDE, I borrowed a script from a colleague of mine from Germany. However, the script is too complex for me to understand and modify, especially when machines are updated.

I know that there are many other gaussian users in XSEDE so I ask this question. How do you submit jobs to the queue? Would you be willing to share scripts with other users?

Currently, I'm trying to run jobs on Trestles but I will need to run Gamess on other systems.

I look forward to the conversation!