====== Orca ======

**Orca** is a software module available on **Comet**.

===== Orca overview =====

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$''):

<code lang=text>
  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. 
</code>

If there are multiple versions of **Orca** listed, then you can load a //specific// version as follows:
<code lang=bash>
$ module load Orca/version_string
</code>

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

----

===== Orca Help =====

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

<code lang=text>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. 

</code>

----

===== Orca Dependencies =====

There are no dependencies listed for **Orca**

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