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NBO with ORCA
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(NBO with ORCA) |
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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 == | |||
To run NBO with ORCA, one need to have access to NBO. On our clusters, NBO is not available as a separate module. However, it is possible to access it via Gaussian modules that 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, please have a look to the conditions for Gaussian [[https://docs.alliancecan.ca/wiki/Gaussian#License_agreement|usage]]. | |||
=== Script example === | |||
The input file should have the keyword '''NBO'''. | |||
{{File | |||
|name=run_orca-nbo.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --account=def-youPIs | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks=16 | |||
#SBATCH --mem-per-cpu=4000 | |||
#SBATCH --time=0-3:00:00 | |||
# Load the modules: | |||
module load StdEnv/2020 gcc/10.3.0 openmpi/4.1.1 orca/5.0.4 | |||
module load gaussian/g16.c01 | |||
export GENEXE=`which gennbo.i4.exe` | |||
export NBOEXE=`which nbo7.i4.exe` | |||
${EBROOTORCA}/orca orca_input.inp > orca_output.out | |||
}} | |||
== Related links == <!--T:38--> | == Related links == <!--T:38--> | ||