Dalton
"Dalton QCP represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2, MCSCF or CC wave functions.
The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential
energy surfaces, both for static and dynamical investigations."
Running Dalton
On
chmsgi you will need to add the following line to your .cshrc or .tcshrc file:
alias dalton '/chem/Dalton/Dalton1.2.1/dalton'
note: If you are running a calculation with the *RESPON keyword you will need to run the 32 bit version of the code:
alias dalton '/chem/Dalton/Dalton1.2.1_32/dalton'
The dalton alias points to a bourne shell script that sets up the necessary variables and aliases to run dalton.
Usage: dalton [-a] [-A] [-b directory] [-d] [-D] [-ext log] [-f] [-F] [-i] [-I]
[-m mem] [-N nodes] [-o file] [-t directory] [-v] [-w directory] dal{.dal} mol{.mol}
| Options: |
| a |
copy auxiliary files from WRKDIR to TMPDIR before calculation starts |
A |
copy auxiliary files to WRKDIR after calculation stops |
b dir |
change directory where basis sets are searched for to dir |
d |
delete TMPDIR before calculation starts |
D |
do not delete TMPDIR after calculation stops |
ext log |
change default output extension to log |
f |
copy SIRIUS.RST/RESULTS.RSP/RSPVEC from WRKDIR to TMPDIR before calculation starts |
F |
copy SIRIUS.RST/RESULTS.RSP/RSPVEC from TMPDIR to WRKDIR after calculation stops |
i f1 f2 |
copy SIRIFCs from WRKDIR to TMPDIR before calculation starts |
I |
copy SIRIFC from TMPDIR to WRKDIR after calculation stops |
m mem |
set scratch memory to mem words |
N num |
use MPI version with num nodes |
o file |
redirect output from program to this file in WRKDIR |
t dir |
change TMPDIR from default to dir |
|
copy Molden and any VRML files from TMPDIR to WRKDIR after the calculation |
w dir |
change WRKDIR from default to dir |
Running Dalton on
k2 and
cosmos (coming soon)
Trouble-Shooting
dalton: Command not found
The alias command that you created in your .cshrc or .tcshrc file is either incorrect or has not been activated yet. Check the line in your .cshrc or .tcshrc
file and make sure it matches the commands given above. To activate the modified .cshrc or .tcshrc file you may log out and log back in or simply type:
source .cshrc or
source .tcshrc
This will activate any changes made to your .cshrc or .tcshrc file.
