TURBOMOLE

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TURBOMOLE is a program package for ab initio electronic structure calculations. It can carry out HF, DFT, and MP2 calculations for ground-state properties. It can also perform CIS, CIS(D) and CC2 calculations for excited-state properties.

SW Documentation: 

Below is an example of a Turbomole input file named turbo.in (file must be named turbo.in for this to work), and a PBS script to submit it to the queue. Input file:

%title

DFT geometry optimization for water

%method

GEOMY :: b-p/SVP

%charge

0

%coord

 0.00000000000000      0.00000000000000     -0.69098999073900     o

-1.46580510295113      0.00000000000000      0.34549499536950     h

 1.46580510295113      0.00000000000000      0.34549499536950     h

%end

PBS file:


#!/bin/bash -l

#PBS -l nodes=2:ppn=4

#PBS -l walltime=1:00:00

#PBS -l mem=4000mb



module load turbomole



cd $PBS_O_WORKDIR



## set locale to C

unset LANG

unset LC_CTYPE



# set stack size limit to unlimited:

ulimit -s unlimited



# Count the number of nodes

PBS_L_NODENUMBER=`wc -l < $PBS_NODEFILE`


# Check if this is a parallel job

if [ $PBS_L_NODENUMBER -gt 1 ]; then

##### Parallel job

# Set environment variables for a MPI job

    export PARA_ARCH=MPI

    export PATH="${TURBODIR}/bin/`sysname`:${PATH}"

    export PARNODES=`expr $PBS_L_NODENUMBER`

else

##### Sequentiel job

# set the PATH for Turbomole calculations

    export PATH="${TURBODIR}/bin/`sysname`:${PATH}"

fi



tmole

http://www.chem-bio.uni-karlsruhe.de/TheoChem/turbomole/description.html

Short Name: 
turbomole
SW Module: 
turbomole
Service Level: 
Ancillary
SW Category: