CHE230120: Natural Bond Order Calculation of Fe(II) isonitrile complex using the ORCA computational suite

Description

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

 

HPC Resources Needed (if known)
SDSC expanse cluster (seems to have ORCA installed from my internet search, not sure if it has the NBO software package though....)
Project Deliverables
CHE230120: Natural Bond Order Calculation of Fe(II) isonitrile complex using the ORCA computational suite

I seek to conduct Natural Bond Order calculations on an iron-isocyanide complex using the ORCA software package
Researcher(s)
Institution
Drexel University
Status
Finishing Up
Preferred Semester
Summer
Preferred Student Attributes
Someone with familiarity conducting DFT calculations on coordination complexes using the ORCA computational suite via ACCESS resources.

Someone who can teach me how to do all this while hopefully using "Microsoft visual code" so I don't have to learn a new software suite.
Mentor(s)