MRCC

MRCC is installed on carpathia in ajwt3's home

To run a sample calculation on C2 at CCSDT

 mkdir -p ~/calc/mrcc/C2
 cd !$

Now create a file ccsdt.inp with the following contents

 basis=cc-pVTZ
 calc=CCSDT
 mem=12GB

 geom=xyz
 2
 
 C  0 0 0
 C  0 0 1.5

Annoyingly not all basis sets exist in MRCC, so you will need to read the documentation if you wish to use one it doesn't recognise or isn't in ~ajwt/code/mrcc/BASIS Now we return to running the calculation. MRCC needs a lot of scratch space, so we actually run the calculation on scratch.

 mkdir -p /scratch/$USER/calc/mrcc/C2
 ln -s !$ work

 cp ccsdt.inp work/MINP
 cd work

MRCC's input file is called MINP. You'll need to load a module to make MRCC work, and to include it in your path

 module load mkl
 export PATH=$PATH:~ajwt3/code/mrcc
 dmrcc > ~/calc/mrcc/C2/ccsdt.out