The MOPAC Interface
The mopac interface simply offers the ability to perform
a mopac energy and force calculation.
As for the other energy and gradient routines, this is accomplished by the
implementation of a family of routines, including
mopac.init, mopac.energy, and mopac.gradient (see desription
of the general energy/gradient interface for more details).
A number of options are available, following the conventions of the
generic quantum interface.
Note that the energy= and gradient= arguments should be supplied only
when appropriate for the function being called.
| Argument |
Argument type |
Mandatory |
Default |
To specify |
| coords= |
Fragment tag
|
yes |
- |
molecular geometry |
| energy= |
Matrix tag
|
yes |
none |
resultant energy |
| gradient= |
Matrix tag
|
yes |
none |
resultant gradients |
| listing= |
file |
no |
mopac.out |
file for listing output |
| charge= |
integer |
no |
0 |
molecular charge |
| jobname= |
string |
no |
mopac |
string for naming job files |
| keywords= |
Tcl List
|
no |
- |
extra keywords to pass to MOPAC |
This option allows MOPAC keywords to be passed through to the control
record of the mopac input file generated.
For example, to specify a doublet state, you may use a script
of the following form:
z_create zmatrix=z {
zmatrix angstrom
o
h 1 1.0
h 1 1.0 2 110.0
end
}
z_to_c zmatrix=z coords=c
mopac.energy coords=c keywords=doublet energy=e charge=1
|
