Viewmol

Tracker: Bugs

5 cannot visualize Gaussian03 orbitals - ID: 1954258

Last Update: Comment added ( mbanck )

Details:

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=1
65310&atid=835077 for a discussion on how to do this in the Avogadro
Gaussian Input Deck Generator.

Submitted:

Michael Banck ( mbanck ) - 2008-04-29 15:48

Priority:

Status:

Open

Resolution:

None

Assigned:

Nobody/Anonymous

Category:

None

Group:

None

Visibility:

Public

Comments ( 3 )

Date: 2008-04-29 16:07 Sender: mbanck 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.
Date: 2008-04-29 15:59 Sender: mbanck 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
Date: 2008-04-29 15:58 Sender: mbanck 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

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Attached File ( 1 )

Filename	Description	Download
foo.out	G03 output	Download

Changes ( 3 )

Field	Old Value	Date	By
File Deleted	276296:	2008-04-29 16:07	mbanck
File Added	276297: foo.out	2008-04-29 15:59	mbanck
File Added	276296: foo.out	2008-04-29 15:58	mbanck

Viewmol

Tracker: Bugs

Comments ( 3 )

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Attached File ( 1 )

Changes ( 3 )

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