Dalton

Dalton is an ab initio package installed on destiny. Comprehensive documentation can be found at [1].

AJWT has written a number of scripts to simplify running Dalton, and in particular extracting the four-index integrals required as input to NECI. These are available at destiny:~ajwt3/dalton

run.pl

run.pl [DALTON]
Parse an input file substituting a placeholder for a series of values, and then call ./submit.sh.2 for each value with the appropriate specification for dirroot (placeholders changed etc.) and queue. tag is a tag to append to the output filename. submit.sh.2 runs Dalton, and then the postprocessing scripts to produce an FCIDUMP file. As well as the file.mol containing the placeholder, the filename can also contain it.

Usage:
run.pl file.mol placeholder start end step dirroot tag frozen queue
or
run.pl file.mol placeholder listofvalues 0 0 dirroot tag frozen queue

molrun.pl

molrun.pl [DALTON]
Perform a series of runs for a set of molecules specified in a MOLECULES file.

Usage:
./molrun.pl BASIS MOLLIST FROZEN QUEUE QSIZE

• DALTEMPLATE - specifies a template .dal file
• BASIS - specification of basis (e.g. cc-pVDZ). Must be as specified for MOLPRO
• TAG - tag for root of directory and FCIDUMP FILE
• MOLLIST - optional list of specific molecules rather than all. e.g. "HOH NN"
• FROZEN - 0 if not freezing cores, or 1 if freezing cores
• QUEUE - queue. If queue has a q prepended, jobs are batched.