Comments (4)
IQmol literally has an output format called Z-matrix Input
! This is what I get for a hand-drawn C2H6 molecule
#Put Keywords Here, check Charge and Multiplicity.
0 1
C
C 1 r2
H 1 r3 2 a3
H 1 r4 2 a4 3 d4
H 1 r5 2 a5 3 d5
H 2 r6 1 a6 3 d6
H 2 r7 1 a7 3 d7
H 2 r8 1 a8 3 d8
Variables:
r2= 3.1044
r3= 1.0700
a3= 109.47
r4= 1.0700
a4= 109.47
d4= 240.00
r5= 1.0700
a5= 109.47
d5= 120.00
r6= 1.0700
a6= 109.47
d6= 60.00
r7= 1.0700
a7= 109.47
d7= 300.00
r8= 1.0700
a8= 109.47
d8= 180.00
from iqmol.
And how can you generate the z-matrix input? Can you describe the steps? Thank you.
from iqmol.
You can save the geometry using File -> Save
or File -> Save As
.
from iqmol.
I still can't do it. I'm using the Ubuntu version and the Save or Save as is in Descartes format and I can't change it. Could you help?
from iqmol.
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from iqmol.