TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. Turbomole can perform a large-scale quantum chemical simulation of molecules, clusters, and later periodic solids. Gaussian basis sets are used in Turbomole. The functionality of the program concentrates extensively on the electronic structure methods with effective cost-performance characteristics such as density functional theory, second–order Møller-Plesset and coupled cluster theory. Aside from energies and structures, an assortment of optical, electrical, and magnetic properties are available from analytical energy derivative for electronic ground and excited states.
Sample Script:
#!/bin/bash
#SBATCH --job-name=kteob-ab
#SBATCH --account=chemistry
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=10:00:00
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#export OMP_NUM_THREADS=1
export PARNODES=8
export PARA_ARCH=SMP
# set program version and path
HNAME=`hostname`
# set TURBOMOLE
export TURBODIR=/pathto/TURBOMOLE
source $TURBODIR/Config_turbo_env
scratch=./
mkdir -p $scratch
#cp auxbasis $scratch
#cp basis $scratch
#cp mos $scratch
#cp coord $scratch
#cp control $scratch
ulimit -s unlimited
cd $scratch
#-----------------------------------------------------------------------
# NOW EXECUTION of the Turbomole JOB.
# This has to be changed according to particular Turbomole specification.
##########################################
echo "STARTING AT " `date`
# jobex -c 10
# aoforce > freq.out
# echo "Here execute jobex calc"
## ********** GEOMETRY OPTIMIZATION CC2 ********************************
# ridft > ridft.out
# jobex -level cc2 -c 900
#dscf > dscf.out
#jobex -level cc2 -c 50 -energy 6 -gcart 3
## *********************************************************************
# jobex -ri -c 1500
## ********** SINGLE POINT CC2 *****************************************
dscf > dscf.out
ricc2 > riadc2.out
## *********************************************************************
echo "FINISHED AT " `date`