ORCA: Difference between revisions
| Line 20: | Line 20: | ||
|lang="bash" | |lang="bash" | ||
|contents= | |contents= | ||
#!/bin/bash | #!/bin/bash | ||
#SBATCH --ntasks=8 # cpus, the nprocs defined in the input file | #SBATCH --ntasks=8 # cpus, the nprocs defined in the input file | ||
#SBATCH --mem-per-cpu=3G # memory per cpu | #SBATCH --mem-per-cpu=3G # memory per cpu | ||
| Line 32: | Line 32: | ||
Example of the input file, benzene.inp: | Example of the input file, benzene.inp: | ||
{{File | |||
|name=benzen.inp | |||
|lang="text" | |||
|contents= | |||
# Benzene RHF Opt Calculation | # Benzene RHF Opt Calculation | ||
%pal nprocs 8 end | %pal nprocs 8 end | ||
| Line 52: | Line 55: | ||
H -2.157597486829 -1.245660462400 0.000000000000 | H -2.157597486829 -1.245660462400 0.000000000000 | ||
* | * | ||
}} | |||
===Example=== | ===Example=== | ||
Example results for benzene can be found on Graham under | Example results for benzene can be found on Graham under | ||
/home/jemmyhu/tests/test_ORCA/ | /home/jemmyhu/tests/test_ORCA/ | ||
Revision as of 16:49, 12 October 2017
Introduction
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
Licensing
If you wish to use pre-built ORCA executables at Cedar or Graham:
- You have to register at https://cec.mpg.de/orcadownload/
- You write to support@computecanada.ca requesting access to ORCA with a copy of the registration email
ORCA on Cedar and Graham
ORCA 4.0.0.2 and 4.0.1.2 are installed on Cedar and Graham clusters. For detailed information about a specific "orca" module (including how to load the modules) use the module's full name. For example:
$ module spider orca/4.0.1.2
Job Submission
Cedar and Graham uses the Slurm scheduler; for details about submitting jobs, see Running jobs.
The following is a job script to run ORCA mpi job, run_orca.sh:
#!/bin/bash
#SBATCH --ntasks=8 # cpus, the nprocs defined in the input file
#SBATCH --mem-per-cpu=3G # memory per cpu
#SBATCH --time=00-03:00 # time (DD-HH:MM)
#SBATCH --output=benzene.log # output .log file
module load openmpi/2.0.2
module load orca/4.0.1.2
$EBROOTORCA/orca benzen.inp
Example of the input file, benzene.inp:
# Benzene RHF Opt Calculation
%pal nprocs 8 end
! RHF TightSCF PModel
! opt
* xyz 0 1
C 0.000000000000 1.398696930758 0.000000000000
C 0.000000000000 -1.398696930758 0.000000000000
C 1.211265339156 0.699329968382 0.000000000000
C 1.211265339156 -0.699329968382 0.000000000000
C -1.211265339156 0.699329968382 0.000000000000
C -1.211265339156 -0.699329968382 0.000000000000
H 0.000000000000 2.491406946734 0.000000000000
H 0.000000000000 -2.491406946734 0.000000000000
H 2.157597486829 1.245660462400 0.000000000000
H 2.157597486829 -1.245660462400 0.000000000000
H -2.157597486829 1.245660462400 0.000000000000
H -2.157597486829 -1.245660462400 0.000000000000
*
Example
Example results for benzene can be found on Graham under
/home/jemmyhu/tests/test_ORCA/