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Dalton: Difference between revisions
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The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite. | The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite. | ||
* '''Project web site:''' [http://daltonprogram.org/] | |||
* '''Documentation''': [http://daltonprogram.org/documentation/] | |||
* '''Features:''' [http://daltonprogram.org/features/] | |||
* '''Downloads:''' [http://daltonprogram.org/download/] | |||
* '''GitHub:''' [https://gitlab.com/dalton] | |||
* '''Forum:''' [http://forum.daltonprogram.org/] | |||
= Modules = | = Modules = | ||
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= Usage = | = Usage = | ||
To run DALTON, load the module and use the launcher "dalton" to run your simulation: | To run DALTON, load the module and use the launcher "'''dalton'''" to run your simulation: | ||
Here is an example: | Here is an example: | ||
* DALTON input file: dft_rspexci_nosym.dal | * '''DALTON input file:''' dft_rspexci_nosym.dal | ||
* MOLECULE input file: H2O_cc-pVDZ_nosym.mol. | * '''MOLECULE input file:''' H2O_cc-pVDZ_nosym.mol. | ||
* BASIS: To use the atomic basis installed with the program, add the option <code>-b ${BASLIB}</code> | * '''BASIS:''' To use the atomic basis installed with the program, add the option <code>-b ${BASLIB}</code> | ||
* DALTON LAUNCHER: dalton | * '''DALTON LAUNCHER:''' dalton | ||
* DALTON_NUM_MPI_PROCS: It can be introduced using the option -N or set as an environment variable: | * '''DALTON_NUM_MPI_PROCS:''' It can be introduced using the option -N or set as an environment variable: | ||
** Option -N: add the option -N ${SLURM_NTASKS} to the command line to run DALTON. | ** '''Option -N:''' add the option -N ${SLURM_NTASKS} to the command line to run DALTON. | ||
** Set DALTON_NUM_MPI_PROCS as an environment variable: <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> | ** '''Set DALTON_NUM_MPI_PROCS as an environment variable:''' <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> | ||
The program can be run using the command: | The program can be run using the command: | ||