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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
Shubha Kope
Columbia University
Programs
Campus Champions
Roles
research computing facilitator, ci systems engineer
Expertise
Tom Maiden
Pittsburgh Supercomputing Center
Programs
ACCESS CSSN
Roles
research computing facilitator, Affinity Group Leader
Expertise
Expertise
People with Interest
Shubha Kope
Columbia University
Programs
Campus Champions
Roles
research computing facilitator, ci systems engineer
Interests
Widodo Samyono
Jarvis Christian College
Programs
Campus Champions, CCMNet
Roles
researcher/educator, research computing facilitator, CCMNet
Interests
Shawn Sivy
The College of New Jersey
Programs
Campus Champions, CAREERS
Roles
research computing facilitator, ci systems engineer
