Gaussian 09 Rev. B.01


Directory list:

VersionDescription
bdist Binary distribution of Gaussian 09 Rev. B.01
mkl Gaussian 09 Rev. B.01 build with MKL 10.3.10.319

Level of support

Tier 1 NSC has at least one application expert on staff with knowledge about this software, and we will try to help you with any problems. We have also ran some internal tests to make sure that the program is working as intended. NSC also commits to installing updates to this program as they become available.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

How to run

Example batch script for running Gaussian 09:

#!/bin/bash 

#SBATCH --time=10:00:00                #Requested walltime 
#SBATCH --nodes=2                      #Number of compute nodes to allocate
#SBATCH --exclusive                    #Don't share compute nodes with other jobs (i.e. allocate complete nodes)
#SBATCH --account=liu-2012-00060-20    #Account string for the project that you wish to account the job to

job=jobname
WRKDIR=$(pwd)

#Trap SIGTERM and copy the chk file if the job hits the walltime limit 
trap 'if [ -f ${job}.chk ]; then cp ${job}.chk ${WRKDIR}; else echo "No named chk file"; fi; echo "SIGTERM was traped"' SIGTERM

#Load the relevant Gaussian module
module load gaussian/G09RevB.01-bdist
#If you want to run two Linda workers per compute node, then uncomment the line below
#export NSC_G_LW=2
. $g09root/g09/bsd/g09.profile 

cd $GAUSS_SCRDIR

if [ -f ${WRKDIR}/${job}.chk ]
then
    cp ${WRKDIR}/${job}.chk .
fi

(time g09 < ${WRKDIR}/${job}.com) > ${WRKDIR}/${job}.out &
wait

g_exit_status=$?

if [ -f ${job}.chk ]
then
    cp ${job}.chk ${WRKDIR}
fi

exit $g_exit_status
#END OF SCRIPT

Note that you must edit the jobname and the account string before submitting!

Important Link 0 commands

NOTE: NSC’s g09 wrapper will per default start one Linda worker per compute node!

%NProcLinda : The number of Linda workers to use for the job.
If NProcLinda is not specified, then the job will only run on one compute node!
The value of NProcLinda should, in general, be set to the number of compute nodes that you intend to use for the job.

One Linda worker per compute node (default):
#SBATCH --nodes=2
=> %NProcLinda=2

However, if you want to run more than one Linda worker per compute node, then you must adjust the value for NProcLinda accordingly. For example, if you want to run two Linda workers per compute node, then the value for NProcLinda must be twice the number of allocated compute nodes

Two Linda workers per compute node:
#SBATCH --nodes=2  
=> %NProcLinda=4  
Remember to also uncomment the #export NSC_G_LW=2 line in this case.

%NProcShared : The number of shared memory threads to use for a shared memory (only) parallel job.
Note that this value should never exceed the number of physical cores on the compute node (i.e. 16 in the case of Triolith).
OR
%NProcShared : The number of shared memory threads to use for each Linda worker in a Linda parallel job, if NProcLinda is also spefified.
Note that this value multiplied by the number of Linda workers per compute node should never exceed the number of physical cores on the compute node. For example, if you use the default of one Linda worker per compute node, then NProcShared can be set to the number of physical cores on the compute node (i.e. 16 in the case of Triolith). However, if you use two Linda workers per compute node, then NProcShared must be set to half the number of physical cores on the compute node (i.e. 8 in the case of Triolith).

%Mem : The amount of memory to allocate for the job.
Note that this value should never exceed the amount of physical memory available on the compute node.
OR
%Mem : The amount of memory to allocate per Linda worker for a Linda parallel job.
Note that this value multiplied by the number of Linda workers per compute node should never exceed the amount of physical memory available on the compute node.

Release notes

Changes between Gaussian 09 Revisions A.02 and B.01:

  1. A bug in MP2 frequencies with PCM was fixed.

  2. An updated version of the SAC-CI code is included. This includes a new integral-direct algorithm – SACCI=(Direct,…) – which is much faster for large systems.

  3. The ExtraOverlay route keyword did not function in A.02; this has been corrected.

  4. “Opt Freq” with TD now runs both job steps properly.

  5. NewZMat now writes out secondary structure information, if present, with -opdb.

  6. NewZMat can now merge data from two input files. Either two text files or an input and a checkpoint file can be merged. See the website for examples.

  7. Problems with the dummy basis set used with molecular mechanics when the system was highly charged or very high spin were fixed.

  8. Polar=(Cubic,DCSHG) can now be used to numerically differentiate frequency-dependent hyperpolarizabilities (betas) to produce second hyperpolarizabilities (gammas). These polarizabilities are now printed in the standard coordinate systems (i.e., with components of beta along and perpendicular to the dipole moment).

  9. WfnX files, used by the newer versions of AIMPAC, can now be written via Output=WfnX.

  10. Performance for very large MM systems (>20K atoms) has been improved, especially when range limits are applied to the Coulomb and Van der Waals terms. There is a new route option, Geom=Huge, which turns off various actions, useful in QM calculations but unnecessary and expensive with enormous MM runs.

  11. MaxDisk can now be specified in the Default.Route file.

  12. The free-format input routines have been generalized in order to make data from newer DFTB parameter files acceptable. These files still require some modification to be used with G09; refer to the web site for details.

  13. The full tensors for ECD using TDDFT (including the quadrupole component) are now printed.

  14. The Hu, Lu, and Wang charge fitting model (JCTC 3, 1004–1013, 2007) is now available via Pop=HLY. The authors only parametrized the atomic densities required for the model for the first 18 elements. An alternative version, Pop=HLYGAt, uses the HLY fitting scheme but with Gaussian’s standard atomic densities, which are available for the entire periodic table. For systems which can be done either way, the difference in atomic charges is usually between 1% and 5%.

  15. The SCVS method of Todd Keith, which scales the molecule in order to make the virial condition satisfied exactly, has been added.

  16. The use of IOp’s to specify user-selected ranges for integrals has been updated in order to make it more general.

  17. The default algorithm for optimizations when minimizing in a region of incorrect curvature has been improved.

  18. The initial guess for AM1 and PM6 has been improved.

  19. More analysis of input ONIOM and MM parameters with respect to secondary structure is now done (by default for systems with <10,000 atoms when secondary structure information is available). The net MM charges on residues and average distances between residues are reported.

  20. Various performance improvements, including ones for larger numbers of SMP processors and for SCF frequency calculations.

Disclaimer

NSC takes no responsibility for the correctness of results produced with the binaries! Hence, always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.