Ajwt3: Created page with "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 ..."

2017-09-14T09:29:27Z

Created page with "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 ..."

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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

MRCC - Revision history

Ajwt3: Created page with "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 ..."