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| Name | Region | Skills | Interests |
|---|---|---|---|
| Kevin Brandt | Campus Champions, Great Plains, CCMNet | ||
| David Liu | CCMNet | ||
| Feseha Abebe-Akele | CCMNet | ||
| Shubha Kope | Campus Champions | ||
| Tom Maiden | ACCESS CSSN |
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CHE230120: Natural Bond Order Calculation of Fe(II) isonitrile complex using the ORCA computational suite
Drexel University
I am self-taught on how to use the ORCA computational suite on my university supercomputer cluster via microsoft visual studio code. Problem is that we don't have the natural bond order software package for ORCA, so I can't do a specific kind of calculation (NBO calc).
I have an ACCESS grant to do these calculations, and I'm looking for a generous soul to shepard me through my first calculation using this resource.
I need to:
- Identify the appropriate resource (from my research it seems the SDSC expanse cluster has ORCA...not sure if the NBO suite is installed but I'd be surprised if it wasn't at a well-off place like UCSD )
- Learn how to gain access / log into / Navigate the computer resource
- Prepare a jobscript to submit an ORCA computational job (I know how to prepare one for my Uni's cluster, but I'm not a computer sci person)
- access, download, save the resulting computations
Status: Complete
People with Expertise
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People with Interest
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Shawn Sivy
The College of New Jersey
Programs
Campus Champions, CAREERS
Roles
research computing facilitator, ci systems engineer
Interests
Shubha Kope
Columbia University
Programs
Campus Champions
Roles
research computing facilitator, ci systems engineer