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Classic
Manual de usuario
MaxIT Classic Manual de usuario Pagina 12
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/ 5. Basado en
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Ok,
at
first
we
have
to
draw
our
molecule.
Be
cause
MacMolPlt
is
ver
y
user-friendly
controlling is very intuitive,
so if you click through all o
ptions you will learn it fast.
Here is just a picture
of creating a water molecule.
How to use MacMo
lPlt
1
2
...
7
8
9
10
11
12
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...
33
34
Part I - Usage
1
Punch file
9
Run a job
10
How to use MacMolPlt
12
Examples-Geometry
20
Examples-Freezing Coordinates
24
O-H angle
25
Rotationbarrier
26
And here is the inputfile:
27
Examples-Relaxed Surface Scan
27
(see PCG-Tutorial-Basis.pdf)
30
Examples-MPx & DFT
31
.. to be continued
33
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