ORCA: Difference between revisions
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==Introduction== | ==Introduction== <!--T:1--> | ||
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. | 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 == | == Licensing == <!--T:2--> | ||
If you wish to use pre-built ORCA executables at Cedar or Graham: | If you wish to use pre-built ORCA executables at Cedar or Graham: | ||
# You have to register at https://cec.mpg.de/orcadownload/ | # You have to register at https://cec.mpg.de/orcadownload/ | ||
# You write to [[Technical support|support@computecanada.ca]] requesting access to ORCA with a copy of the registration email | # You write to [[Technical support|support@computecanada.ca]] requesting access to ORCA with a copy of the registration email | ||
==ORCA on Cedar and Graham== | ==ORCA on Cedar and Graham== <!--T:3--> | ||
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: | 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 | $ module spider orca/4.0.1.2 | ||
===Job Submission=== | ===Job Submission=== <!--T:4--> | ||
Cedar and Graham uses the Slurm scheduler; for details about submitting jobs, see [[Running jobs]]. | Cedar and Graham uses the Slurm scheduler; for details about submitting jobs, see [[Running jobs]]. | ||
<!--T:5--> | |||
The following is a job script to run ORCA mpi job, run_orca.sh: | The following is a job script to run ORCA mpi job, run_orca.sh: | ||
<!--T:6--> | |||
{{File | {{File | ||
|name=run_orca.sh | |name=run_orca.sh | ||
| Line 29: | Line 31: | ||
#SBATCH --output=benzene.log # output .log file | #SBATCH --output=benzene.log # output .log file | ||
module load openmpi/2.0.2 | <!--T:7--> | ||
module load openmpi/2.0.2 | |||
module load orca/4.0.1.2 | module load orca/4.0.1.2 | ||
$EBROOTORCA/orca benzen.inp | $EBROOTORCA/orca benzen.inp | ||
| Line 44: | Line 47: | ||
! opt | ! opt | ||
<!--T:8--> | |||
* xyz 0 1 | * xyz 0 1 | ||
C 0.000000000000 1.398696930758 0.000000000000 | C 0.000000000000 1.398696930758 0.000000000000 | ||
| Line 60: | Line 64: | ||
}} | }} | ||
===Example=== | ===Example=== <!--T:9--> | ||
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/ | ||
</translate> | </translate> | ||
Revision as of 21:42, 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:
File : 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:
File : benzen.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/