| Preparing MOPAC input file
MOLDRAW is able to export an input file (.mop extension)
for MOPAC program
by the Export label of the
toolbar and then choosing MOPAC option.
We keep the numerous options of the MOPAC program at minimum (for the full
list please visit the official MOPAC website). The user can freerly provide any
specific keyword.
MOLDRAW automatically recognize whether the structure is a molecule, a
polymer, a slab or a crystal (from the values of the cell parameters) and writes
the proper periodic boundary conditions (TV records) in the .mop file. The user
can tick the flag to optimize the unit cell size.
In the following the form for the case of quartz crystal (SiO2) is
shown:
|
|
EF PM7 DUMP=5m GRAPH
Input from MOLDRAW. File H-bond contacts search finished
MOPAC from MOLDRAW
Si 0.89730041
+1 -5.66482038 +1
3.38575520 +1
0.0000
Si
0.93594010 +1 -1.79433931
+1 1.35995961 +1
0.0000
O 2.04362965 +1
-5.08559194 +1 -0.60283251
+1
0.0000
O 1.65477744 +1
-2.59994981 +1 0.16928742
+1
0.0000
O 0.36748525 +1
-0.38679070 +1 0.82193327
+1
0.0000
O -2.53598225 +1
-3.43646541 +1 3.02164163
+1
0.0000
Si
-0.96077790 +1 -3.23950542
+1 3.27338354 +1
0.0000
......................................................................
......................................................................
......................................................................
Si 0.08544303
+1 4.32702082
+1 -2.53404752
+1
0.0000
O
1.15855726 +1 4.61437071
+1 -1.37245736
+1
0.0000
O
-3.38647932 +1 2.68489472
+1 -0.87236549
+1
0.0000
Si
-1.81127498 +1 2.88185470
+1 -0.62062358
+1
0.0000
TV
4.73000520 +1 -0.85152989
+1 -8.57134442
+1
TV -9.43877596 +1
2.72984258 +1 0.15318443
+1
TV 3.00777661 +1
10.36440757 +1 0.63014574
+1
|
The Method, Hamiltonian
and Free Keywords and Title
fields are available.
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