Orca

See examples at https://github.com/hpc-cofc/example-runs/tree/master/chemistry/Orca

Orca 4.1.2

Orca is a powerful computational chemistry package with capabilites to perform semiemipirical, density functional and ab initio methods as well as molecular dynamics simulations. Learn more at Orca's website

Here is a quick example of an Orca run through a batch scheduler. This example calculates the MP2-F12/VTZ-F12 energy of water dimer.

What versions of Orca are available?

Operation Modes

Interactive mode on login node

Interactive mode on compute nodes

Batch mode on compute nodes

How to run

Results