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Mentors and Regional Facilitators
Name Region Skills Interests
Brandon Biggs OnDemand
Kevin Brandt Campus Champions, Great Plains, CCMNet
David Liu CCMNet
Feseha Abebe-Akele CCMNet
Od Odbadrakh ACCESS CSSN
Nannan Shan CCMNet, ACCESS CSSN
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:

  1. 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 )
  2. Learn how to gain access / log into / Navigate the computer resource
  3. 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)
  4. access, download, save the resulting computations

 

Status: Complete

People with Expertise

Tom Maiden

Pittsburgh Supercomputing Center

Programs

ACCESS CSSN

Roles

research computing facilitator, Affinity Group Leader

Placeholder headshot

Expertise

Kevin Brandt

South Dakota State University

Programs

Campus Champions, Great Plains, CCMNet

Roles

regional facilitator, representative, research computing facilitator, Affinity Group Leader, CCMNet PM, CCMNet

Photo of Kevin Brandt

Expertise

Deveeshree Nayak

Programs

CCMNet

Roles

CCMNet

D Initial

Expertise

People with Interest

Widodo Samyono

Jarvis Christian College

Programs

Campus Champions, CCMNet

Roles

researcher/educator, research computing facilitator, CCMNet

Widodo Samyono, PhD in Computational and Applied Mathematics

Interests

Shawn Sivy

The College of New Jersey

Programs

Campus Champions, CAREERS

Roles

research computing facilitator, ci systems engineer

Interests

Od Odbadrakh

University of Tennessee, Knoxville

Programs

ACCESS CSSN

Roles

researcher/educator, research computing facilitator

Placeholder headshot

Interests

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