The Dalton program is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF, or MC-srDFT reference wave function.
Batch mode (default)¶
The app receives the following two mandatory parameters:
molecule file: File containing molecular coordinates, molecular charge, and basis-set specifications.
dalton input file: File containing information about electronic-structure methods to be used.
The app receives the following optional parameters:
np: Sets the number of cores used, default is to use all available cores.
mb: Sets amount of master work memory in megabytes, default is 488 MB.
nmb: Sets the amount of worker work memory in megabytes, default is 488 MB.
f: Input a
tar.gzfile containing Dalton restart files.
By selecting the interactive mode, the user can open a terminal window
available on the progress view page of the job and run Dalton from the command line.
All optional parameters given through the UCloud interface will be ignored when starting interactive mode.
Dalton can be run from the command line by calling
dalton -np 4 -dal <filename>.dal -mol <filename>.mol
More options can be given when calling the Dalton program from the command line. See the Dalton documentation for additional options.