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CHE230120: Natural Bond Order Calculation of Fe(II) isonitrile complex using the ORCA computational suite
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
People with Expertise
Feseha Abebe-Akele
Elizabeth City State University
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CCMNet
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mentor, researcher/educator, research computing facilitator, CCMNet
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Tom Maiden
Pittsburgh Supercomputing Center
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ACCESS CSSN
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research computing facilitator, Affinity Group Leader
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Expertise
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Shubha Kope
Columbia University
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Campus Champions
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research computing facilitator, ci systems engineer
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Shawn Sivy
The College of New Jersey
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Campus Champions, CAREERS
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research computing facilitator, ci systems engineer
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Widodo Samyono
Jarvis Christian College
Programs
Campus Champions, CCMNet
Roles
researcher/educator, research computing facilitator, CCMNet
