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[ Ticket #358 ] molden input file not interpreted correctly
Date:
02/26/07 22:55
Submitted by:
unset
Assigned to:
unset
Category:
I/O
Priority:
3
Ticket group:
Priority 4
Resolution:
Resolved
Summary:
molden input file not interpreted correctly
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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Ticket change history
Field Old value Date By
status_id Unset 08/16/07 10:05 varetto
resolution_id Unset 08/16/07 10:05 varetto
close_date 12/31/69 19:00 08/16/07 10:05 varetto
priority 5 07/19/07 10:08 varetto

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