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It would be nice if viewmol could support pop=full as well as iop(5/33=1), as far as I can tell, it just shuffles around the eigenvalue/MO-printing a bit in the output and changes the formatting slightly. However, several other viewers use pop=full, so this would be one step towards consolidation of g03 input syntax.
2008-04-29 16:07:15 UTC by mbanck
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Here is a g03 output file which does not work. The same input with g98 works fine, i.e. I can visualize orbitals.
The input is as follows:
#p gfprint iop(5/33=2) MP2/6-31G sp
Title
0 1
C -2.79380 -0.65469 0.00000
H -1.65380 -0.65469 0.00000
H -3.17434 -1.72930 0.00000
H -3.17366 -0.11719 0.93081.
2008-04-29 15:59:20 UTC by mbanck
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Here is a g03 output file which does not work. The same input with g98 works fine, i.e. I can visualize orbitals.
The input is as follows:
#p gfprint iop(5/33=2) MP2/6-31G sp
Title
0 1
C -2.79380 -0.65469 0.00000
H -1.65380 -0.65469 0.00000
H -3.17434 -1.72930 0.00000
H -3.17366 -0.11719 0.93081.
2008-04-29 15:58:26 UTC by mbanck
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the Viewmol manual states that one should add "GFPRINT and Iop(5/33=1)" (or "GFPRINT and Iop(5/33=2)") to the gaussian input for Viewmol to visualize orbitals. However, if I do that (with Gaussian03) I still only get a greyed out "Wave functions..." menu entry in the pop-up menu. What is the correct input for viewmol to operate correctly?
Relatedly, it would be nice if Free Software viewers...
2008-04-29 15:48:08 UTC by mbanck
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joehill committed patchset 28 of module source to the Viewmol CVS repository, changing 1 files.
2004-11-14 15:48:51 UTC by joehill
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joehill committed patchset 27 of module source to the Viewmol CVS repository, changing 20 files.
2004-08-29 15:37:25 UTC by joehill
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joehill committed patchset 26 of module source to the Viewmol CVS repository, changing 1 files.
2004-07-11 15:53:14 UTC by joehill
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jrh committed patchset 25 of module source to the Viewmol CVS repository, changing 1 files.
2003-11-23 15:02:51 UTC by jrh
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jrh committed patchset 24 of module source to the Viewmol CVS repository, changing 6 files.
2003-11-23 15:02:11 UTC by jrh
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jrh committed patchset 2 of module doc to the Viewmol CVS repository, changing 1 files.
2003-11-22 14:23:25 UTC by jrh
