Date:
02/27/07 09:55
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Submitted by:
unset
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Assigned to:
unset
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Category:
I/O
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Priority:
3
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Ticket group:
Priority 4
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Resolution:
Resolved
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Summary:
molden input file not interpreted correctly
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Original submission:
Using 5.1 under linux (glibc 2.4) I have tried several .molden files from the "put,molden" command in molpro 2006.1. I opened these files (one was c2h5, so I'm pretty sure the Molden one's are correct) using Molden 4.4 and everything looks fine. When I open the same files using Molekel the orbitals aren't even close to those I get in Molden. I tried both regular orbitals and localized ones using the Pipek-Mezey method, and both sets differ from those Molden shows.
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Comment
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Date
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By
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It may sound stupid, but did you regard that the orbital numbering is different in molden and in molekel? While molekel starts numbering at 0, molden numbers the orbitals starting from 1.
I just thought I had the same file-interpretation problem examinining a molden file which was generated from a turbomole calculation using tm2molden, but then I recognized the different numbering schemes. Taking this into account the orbitals look the same in molekel 5.1 and molden.
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04/06/07 11:40
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unset
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Ticket change history
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Field
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Old value
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Date
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By
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status_id
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Unset |
08/16/07 10:04
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varetto
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resolution_id
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Unset |
08/16/07 10:04
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varetto
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close_date
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12/31/69 19:00 |
08/16/07 10:04
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varetto
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priority
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5 |
07/19/07 10:09
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varetto
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