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   Molpro -> Molpro 2010.1 - vu
Molpro 2010.1 - vu

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What is Molpro Molpro is a Quantum Chemistry system of programs for ab initio molecular electronic structure calculations. The program is primarly written by H.-J. Werner and P. J. Knowles.
What is new in this Version Molpro version 2010.1 was released on September 13th 2010.
The functionality is essentially the same as in 2009.1, but many bug fixes and improvements have been added. Some noticable additions and changes are listed below. Please note in particular the changes of the default RI basis sets in explicitly correlated methods.
  • Change of defaults in explicitly correlated methods
  • AIC density fitting integral program
  • Pair specific geminal exponents in explicitly correlated methods
  • New basis sets in the Molpro library
  • Improved support for MPI implementation of parallelism
  • The release notes can be found here.
    How to Use Molpro on vu To use Molpro, check the available modules of molpro, and load the desired module with a command like
    module avail molpro
    module load molpro/2010.1
    
    To use the serial version of Molpro, load the serial Molpro module with the command
    module load molpro/2010.1s
    
    See here for more information about modules.

    Here is an example of running a molpro input deck under the PBS queueing system. The jobscript is called molpro_job.sh and will run an input deck on 8 processors requiring 8Gb of memory, and 2Gb of scratch area for integrals and temporary files.

    #!/bin/bash
    #PBS -l ncpus=8
    #PBS -l walltime=24:00:00
    #PBS -l vmem=8Gb
    #PBS -l jobfs=2gb
    #PBS -l software=molpro
    #PBS -wd
    
    module load molpro/2010.1
    molpro -n $PBS_NCPUS -o output input.inp 
    
    To submit the job to the PBS queueing system, issue the command
    qsub molpro_job.sh

    There is no limit to the number of processors that can be requested but always choose the best number of processors appropriate for your job (this knowledge will come with experience). You should also be aware that Molpro duplicates data on all processors when run in parallel so the memory demands can be quite large.

    Software Userguide Manuals include:
    Quickstart manual (also in pdf)
    Users manual (also in pdf)
     Metadata for using Molpro on vu
     XML Query for Molpro on vu
     
    Partner contact email: help@nf.nci.org.auEmail problems, suggestions, questions to help@nf.nci.org.au