cannot visualize Gaussian03 orbitals
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#10 cannot visualize Gaussian03 orbitals
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 could converge on one input format for Gaussian orbital visualization, see http://sourceforge.net/tracker/index.php?func=detail&aid=1954113&group_id=165310&atid=835077 for a discussion on how to do this in the Avogadro Gaussian Input Deck Generator.
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user_id=196016
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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
H -3.17348 -0.11744 -0.93103
File Added: foo.out
G03 output
Logged In: YES
user_id=196016
Originator: YES
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
H -3.17348 -0.11744 -0.93103
File Added: foo.out
Logged In: YES
user_id=196016
Originator: YES
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.