Fixed for 11.9.7 and 11.8.8 - Bob

On Wed, Oct 21, 2009 at 10:09 PM, Jonathan Gutow <gutow@uwosh.edu> wrote:
I may have a chance to look at this this weekend, if someone else
cannot check it first.  Off the top of my head this does sound like it
should work, and I don't see how it would break other things.  If you
get to check this post to the list so that I won't duplicate effort.

Jonathan
On Oct 21, 2009, at 7:14 PM, SourceForge.net wrote:

> Bugs item #2883616, was opened at 2009-10-21 19:14
> Message generated for change (Tracker Item Submitted) made by adefusco
> You can respond by visiting:
> https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2883616&group_id=23629
>
> Please note that this message will contain a full copy of the
> comment thread,
> including the initial issue submission, for this request,
> not just the latest update.
> Category: File Input/Output
> Group: None
> Status: Open
> Resolution: None
> Priority: 5
> Private: No
> Submitted By: Albert DeFusco (adefusco)
> Assigned to: Miguel (migueljmol)
> Summary: GAMESS hssend optimization (with fix)
>
> Initial Comment:
> Optimizations performed with hssend=.true. in the $statpt group will
> compute the Hessian and frequencies immediately after optimization
> has completed.  Currently this output does not display properly.  It
> is manifest in two ways:
> (1) the normal mode displacements are applied starting from the
> first model (1.1) which is the input geometry before optimization
> (2) the normal mode atomSets are displayed with the starting
> geometry not the final.
>
> I have also attached an optimization (with hssend=.true.) to help
> illustrate this bug.  In dimer.gamess there are 18 geometry steps.
> This means Jmol will identify 20 models for the optimization run.
> The first model is the input (COORDINATES (BOHR)).  The second model
> is NSERCH=0.  This is supposed to be identical to the first.  The
> next 18 models are the optimization steps.  The final 18 models are
> vibration frequencies.  It is these last 18 models to which the
> normal mode displacements should be applied, not the first 18, and
> the geometry should match model 18.
>
> I have included an updated GamessReader.java based on revision 11151
> which fixes the two issues above.  Three changes were required:
> (1) Always clone from the LastModel.  This works even without the
> optimization (runtyp=hessian). [lines 180-183]
> (2) Use getCurrentAtomSetIndex to help find our current position in
> atoms[] which includes all atoms from all models. [lines 137-144]
> (3) The vector displacements will only be applied to the new cloned
> atomSets. [lines 197-199]
> It is possible there is a more elegant solution to changes 2 and 3.
>
>
> ----------------------------------------------------------------------
>
> You can respond by visiting:
> https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2883616&group_id=23629
>
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                         Dr. Jonathan H. Gutow
Chemistry Department                                 gutow@uwosh.edu
UW-Oshkosh                                           Office:920-424-1326
800 Algoma Boulevard                                 FAX:920-424-2042
Oshkosh, WI 54901
                 http://www.uwosh.edu/facstaff/gutow






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--
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St. Olaf College
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If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900