How to use DALTON
Description
The kernel of the Dalton 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, MC-srDFT, and CC levels of theory. Many of these properties are only available in the Dalton suite.
From 2020 you can also script some standardized Dalton and LSDalton calculations with the “Dalton Project” Python package, and you can use new features for post-processing, for example plotting spectra from the calculated results. Dalton Project is under active development, and the predefined types of calculations and ways to analyze the calculated results will continuously be extended.
DALTON (NOT LSDalton) is compiled in parallel with OpenMPI. To use DALTON you need to run the Launch_dalton launcher and enter the following parameters: number of processors, memory in MB, the input ".dal" and the input ".mol" Launch_dalton [nprocs][memory in MB][your_input.dal][your_input.mol]
DALTON is configured to generate a single output file (molden.inp) that is compressed with ".tar.gz". If you need to change this setting, please contact your cluster administrator. It also generates another file ".JobInfo" where you can check the node and the scratch where your calculation is running If you need to check your calculation while it is running you should run the "copyNow.sh" file that DALTON generates, this will allow you to copy the output file "DALTON.OUT" at any time, before the calculation finishes.
DALTON is configured to generate a single output file (molden.inp) that is compressed with ".tar.gz". If you need to change this setting, please contact your cluster administrator. It also generates another ".JobInfo" file, if you read this file you can check the node and the scratch where your calculation is running. If you need to check your calculation while it is running you should run the "copyNow.sh" file that DALTON generates, this will allow you to copy the output file "DALTON.OUT" at any time, before the calculation finishes. Warning! It is absolutely not recommended to use DALTON without the launcher, this program requires defining several environment variables that need a high level of understanding about the installation and how DALTON works internally.