New software installed ORCA and xtb

HPC Announce HPC ChangeLog
1

Dear users, we have installed ORCA 5.0.2 and xtb 6.4.1.

[sagon@login2.baobab ~]$ ml --ignore_cache spider xtb

-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  xtb: xtb/6.4.1
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
    Description:
      xtb - An extended tight-binding semi-empirical program package.


    You will need to load all module(s) on any one of the lines below before the "xtb/6.4.1" module is available to load.

      GCC/11.2.0  OpenMPI/4.1.1
      intel-compilers/2021.2.0  impi/2021.2.0

    Help:

      Description
      ===========
      Semiempirical Extended Tight-Binding Program Package.


      More information
      ================
       - Homepage: https://xtb-docs.readthedocs.io

[sagon@login2.baobab .ssh]$ ml spider orca

-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  ORCA: ORCA/5.0.2
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
    Description:
      ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical
      methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.


    You will need to load all module(s) on any one of the lines below before the "ORCA/5.0.2" module is available to load.

      GCC/11.2.0  OpenMPI/4.1.1

    Help:

      Description
      ===========
      ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum
      chemistry with specific emphasis on spectroscopic properties of open-shell
      molecules. It features a wide variety of standard quantum chemical methods
      ranging from semiempirical methods to DFT to single- and multireference
      correlated ab initio methods. It can also treat environmental and relativistic
      effects.


      More information
      ================
       - Homepage: https://orcaforum.kofo.mpg.de
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