Jmol / Bugs / #478 GAMESS reader mode vectors not with right energies

#478 GAMESS reader mode vectors not with right energies

Milestone: v11

Status: closed-fixed

Owner: Miguel

Labels: File Input/Output (108)

Priority: 5

Updated: 2010-03-22

Created: 2010-03-21

Creator: Jonathan Gutow

Private: No

It appears that we have a cyclical offset in assigning vibrational mode vectors to energies in the GAMESS reader 11.9.35_dev . Highest energy is showing up with the motions of one of the rotations and one rotation is showing up with low energy bending. I think this is a file reader error and not the data file, but I haven\'t got time to check now. Logging this in so that I don\'t forget.

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Jonathan Gutow - 2010-03-21

gz of offending .log file

aniline_6311g_vib2.log.zip

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Jonathan Gutow - 2010-03-21

Definitely and 11.9 problem. Works OK in 11.8

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Bob Hanson - 2010-03-22

fixed for 11.9.36.

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Bob Hanson - 2010-03-22

status: open --> open-fixed
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Bob Hanson - 2010-03-22

status: open-fixed --> closed-fixed
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GAMESS reader mode vectors not with right energies

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#478 GAMESS reader mode vectors not with right energies

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