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nutjunkie / IQmol

IQmol is an open source molecular editor and visualization package
GNU General Public License v3.0
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feature request: z-matrix as input #33

Open timpaula opened 5 years ago

timpaula commented 5 years ago

I want to make calculations with plain molecules, but it can't be done easily with Descartes coordinates. It would be better if I could generate z-matrix input with iqmol.

susilehtola commented 5 years ago

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
timpaula commented 5 years ago

And how can you generate the z-matrix input? Can you describe the steps? Thank you.

susilehtola commented 5 years ago

You can save the geometry using File -> Save or File -> Save As.

timpaula commented 5 years ago

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?