Orca

Orca is a software module available on Comet.

To access Orca on Comet, run module load Orca. This will load the default version of Orca.

An overview of the module information is shown below (module -r spider ^Orca$):

Orca: Orca/6.1.1
    Description:
      ORCA is an ab initio / DFT / semiempirical quantum chemistry package.

    This module can be loaded directly: module load Orca/6.1.1

    Help:
      ORCA 6.1.1
      ----------
      
      Installed in:
        /opt/software/manual/apps/Orca-Version-6_1_1
      
      Usage:
        Run `orca` to start ORCA calculations.
      
      Example:
        orca mycalc.inp > mycalc.out
      
      Notes:
        This module exposes the ORCA executables and required shared libraries.
        MPI-enabled builds may require an OpenMPI module to be loaded. 

If there are multiple versions of Orca listed, then you can load a specific version as follows:

$ module load Orca/version_string

You can find the most up to date information whilst logged on to Comet by running module -r spider ^Orca$.

The module Orca has the following embedded help text (module help Orca):

ORCA 6.1.1

Installed in:
  /opt/software/manual/apps/Orca-Version-6_1_1

Usage:
  Run `orca` to start ORCA calculations.

Example:
  orca mycalc.inp > mycalc.out

Notes:
  This module exposes the ORCA executables and required shared libraries.
  MPI-enabled builds may require an OpenMPI module to be loaded. 

There are no dependencies listed for Orca

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