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ORCA: Difference between revisions
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The compiling command does not seem to apply to openmpi/2.1.x. | The compiling command does not seem to apply to openmpi/2.1.x. | ||
== Using NBO with ORCA == | == Using NBO with ORCA == <!--T:40--> | ||
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To run NBO with ORCA, one needs to have access to NBO. On our clusters, NBO is not available as a separate module. However, it is possible to access it via the Gaussian modules which are installed on [[Cedar]] and [[Graham]]. Users interested to use NBO with ORCA should have access to ORCA and Gaussian. To get access to Gaussian, you can follow the steps discussed in this [[Gaussian#License_agreement|page]]. | To run NBO with ORCA, one needs to have access to NBO. On our clusters, NBO is not available as a separate module. However, it is possible to access it via the Gaussian modules which are installed on [[Cedar]] and [[Graham]]. Users interested to use NBO with ORCA should have access to ORCA and Gaussian. To get access to Gaussian, you can follow the steps discussed in this [[Gaussian#License_agreement|page]]. | ||
=== Script example === | === Script example === <!--T:42--> | ||
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The input file should have the keyword '''NBO'''. | The input file should have the keyword '''NBO'''. | ||
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{{File | {{File | ||
|name=run_orca-nbo.sh | |name=run_orca-nbo.sh | ||
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#SBATCH --time=0-3:00:00 | #SBATCH --time=0-3:00:00 | ||
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# Load the modules: | # Load the modules: | ||
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module load StdEnv/2020 gcc/10.3.0 openmpi/4.1.1 orca/5.0.4 | module load StdEnv/2020 gcc/10.3.0 openmpi/4.1.1 orca/5.0.4 | ||
module load gaussian/g16.c01 | module load gaussian/g16.c01 | ||
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export GENEXE=`which gennbo.i4.exe` | export GENEXE=`which gennbo.i4.exe` | ||
export NBOEXE=`which nbo7.i4.exe` | export NBOEXE=`which nbo7.i4.exe` | ||
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${EBROOTORCA}/orca orca_input.inp > orca_output.out | ${EBROOTORCA}/orca orca_input.inp > orca_output.out | ||
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}} | }} | ||