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Dalton (view source)

Revision as of 14:52, 7 September 2018

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echo "Program finished with exit code $? at: `date`"
echo "Program finished with exit code $? at: `date`"
}}
</tab>
</tabs>
== Example 3: dft_rspexci_nosym ==
<tabs>
<tab name="Script">
{{File
  |name=run_dalton_job.sh
  |lang="bash"
  |contents=
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=2
#SBATCH --mem-per-cpu=3500M
#SBATCH --time=00-30:00
# Load the module:
module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha
# Setting the variables:
dltonlaun=dalton
dltonexec=dalton.x
daltoninput=dft_rspexci_nosym.dal
daltonmol=H2O_cc-pVDZ_nosym.mol
# Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS}
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}
echo "Starting run at: `date`"
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}"
${dltonlaun} -b ${BASLIB}  -dal ${daltoninput}  -mol ${daltonmol}
echo "Program finished with exit code $? at: `date`"
}}
</tab>
<tab name="INPUT">
{{File
  |name=dft_rspexci_nosym.dal
  |lang="txt"
  |contents=
**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.ROOTS
3
**END OF DALTON INPUT
}}
</tab>
<tab name="MOLECULE">
{{File
  |name=H2O_cc-pVDZ_nosym.mol
  |lang="txt"
  |contents=
BASIS
cc-pVDZ
H2O
    2    0
        8.    1
O    0.0  0.0000000000 0.0
        1.    2
H1    1.430    0.0  1.1
H2  -1.430    0.0  1.1
}}
</tab>
</tabs>
== Example 4: dft_rspexci_sym.dal ==
<tabs>
<tab name="Script">
{{File
  |name=run_dalton_job.sh
  |lang="bash"
  |contents=
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=3500M
#SBATCH --time=00-30:00
# Load the module:
module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha
# Setting the variables:
dltonlaun=dalton
dltonexec=dalton.x
daltoninput=dft_rspexci_sym.dal
daltonmol=H2O_cc-pVDZ_sym.mol
# Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS}
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}
echo "Starting run at: `date`"
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}"
${dltonlaun} -b ${BASLIB}  -dal ${daltoninput}  -mol ${daltonmol}
echo "Program finished with exit code $? at: `date`"
}}
</tab>
<tab name="INPUT">
{{File
  |name=dft_rspexci_sym.dal
  |lang="txt"
  |contents=
**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
**END OF DALTON INPUT
}}
</tab>
<tab name="MOLECULE">
{{File
  |name=H2O_cc-pVDZ_sym.mol
  |lang="txt"
  |contents=
BASIS
cc-pVDZ
H2O
    2
        8.    1
O    0.0  0.0000000000 0.0
        1.    2
H1    1.430    0.0  1.1
H2  -1.430    0.0  1.1
}}
}}
</tab>
</tab>


</tabs>
</tabs>
Kerrache
cc_staff
415

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