CFOUR

Use serial CFOUR 2.1

input

Input file need to be called ZMAT

Documentation : http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.InputFileZMAT

ZMAT input example for acetone

Acetone CC3/aug-cc-pVTZ S0 optimised geometry CC2/VDZ calculation
C   0.00000000   0.00000000   0.18807702
C   0.00000000   2.42007545  -1.31764698
C   0.00000000  -2.42007545  -1.31764698
O   0.00000000   0.00000000   2.48269094
H   0.00000000   4.03690733  -0.05185132
H   0.00000000  -4.03690733  -0.05185132
H   1.66061256   2.48420530  -2.53995285
H  -1.66061256   2.48420530  -2.53995285
H   1.66061256  -2.48420530  -2.53995285
H  -1.66061256  -2.48420530  -2.53995285

*CFOUR(COORD=CARTESIAN,CALC=CC2,BASIS=PVDZ,EXCITE=EOMEE
ESTATE_SYM=1/0/2/2,ESTATE_CONV=8,SCF_CONV=8,CC_CONV=8
FROZEN_CORE=ON)

For big memory calculation, add and ajust last line containing *CFOUR :

*CFOUR(…, MEMORY=16,MEM_UNIT=GB)

sbatch

Thereis a slurm sbatch example.

We ask here for 20GB of RAM, CFOUR consume 762MB by himself. For small calculations --mem can be reduced.

#!/bin/bash
#SBATCH -J cfour
#SBATCH -N 1
#SBATCH -n 1
#SBATCH --ntasks-per-core=1
#SBATCH --ntasks-per-node=1
#SBATCH --mem=20000
#SBATCH -p xeonv4_mono
#SBATCH --gres=ioperso

# Load CFOUR v2.1 module
module load cfour/v2.1-64bits-serial

# output file name
file="acetone_cc2_vdz_S0min_exc"

# copy input file in TMPDIR
cp ZMAT $TMPDIR

# run calculation
cd $TMPDIR
time xcfour > ${file}.out

# copy output in submit directory
cp ${file}.out $SLURM_SUBMIT_DIR

Use parallel CFOUR 2.1

Same as serial version, just change module load :

module load cfour/v2.1-64bits-parallel

As well as cpu/mémoire/etc

DO NOT USE mpirun/mpiexec/autre, xcfour detect variables