The Dalton Interface
Introduction
This interface supports energy and gradient evaluations with the Dalton electronic structure package (2016 release).
Command Line Arguments
| Argument |
Argument type |
Mandatory |
Default |
To specify |
| basis |
keyword |
no |
STO-3G |
Basis set (from the Dalton internal library). |
| harmonic |
Boolean
|
no |
yes |
Use spherical harmonic basis functions (vs. cartesians) |
| hamiltonian |
keyword |
no |
hf |
choice of QM Hamiltonian: hf or dft. |
| functional |
string |
no |
none |
Choice of DFT functional. This can be specified either as a keyword or as a GGAKey string (see Dalton manual). |
| direct |
Boolean
|
no |
no |
Use integral-direct calculations. |
| list_option |
Boolean
|
no |
medium |
Output level: none, medium, full, debug |
| unique_listing |
Boolean
|
no |
no |
Number the input (.dal.n) and output (.out.n) files so they are not overwritten |
| charge |
integer |
no |
0 |
total charge |
| jobname |
string |
no |
dalton |
name to use as root for file names |
| executable |
string |
no |
dalton |
path or alias to the Dalton shell script |
| tmpdir |
string |
no |
/tmp/dalton |
Path of scratch directory used by Dalton
(directly-linked interface only). Alternatively set the environment variable TMPDIR. |
| basdir |
string |
no |
undefined |
Path of basis set directory used by Dalton
(directly-linked interface only). Alternatively set the environment variable BASDIR. |
| memory |
integer |
no |
Use Dalton's default |
Dalton scratch memory space (in megabytes) |
| restart |
Boolean
|
no |
no |
Restart Dalton calculation (from a SIRIUS.RST file). See note. |
Notes
- The SIRIUS.RST file is contained within the tar file jobname.tar.gz which is copied to the working directory by the Dalton shell script on completion of a calculation. When restart is selected, this file is copied back to the scratch directory so that SIRIUS.RST can be extracted.
If a series of calculations is carried out (e.g. during a geometry optimisation), the restart option applies only to the first point. Subsequent calculations are always restarted from the previous point.
Directly linking Dalton into ChemShell
Dalton 2016 can be directly linked into ChemShell as a library. This may be essential
for parallel execution, depending on the platform you are running on. For this Dalton
should be compiled passing -D ENABLE_CHEMSHELL=ON as an argument to the setup script.
When ChemShell is compiled, --with-dalton=[path] should be added as an argument
to configure.
Parallel execution of Dalton via the directly-linked interface is supported in
MPI builds of ChemShell. Task-farming parallel calculations are however not yet supported.
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