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August 24, 2019

MOPAC2012/WebMO 13.1 - No optimum geo... Log Out | Topics | Search
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WebMO Support Forum » WebMO Installation » Other » MOPAC2012/WebMO 13.1 - No optimum geometry « Previous Next »

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John Keller
Unregistered guest
Posted on Thursday, February 13, 2014 - 7:39 pm:   

I installed a new version of MOPAC2012 (having been forced to do so by mopac). Now when I optimize with PM3 or PM6, the optimization works, but WebMO does not display the final geometry - only the initial geometry. If you Animate the optimization, it will arrive at the calculated optimum geometry. You can see these jobs by visiting http://chem.uaf.edu/facilities/WebMO/ click the WebMO icon at the top right, log in as guest, pwd (the name of this web software).
JR Schmidt
Moderator
Username: Schmidt

Post Number: 383
Registered: 11-2006
Posted on Thursday, February 13, 2014 - 9:05 pm:   

This is due to a change in the most recent builds of MOPAC 2012. Incredibly, by default, MOPAC2012 no longer outputs the optimized cartesian geometry by default! Jimmy Stewart (MOPAC developer) added a new PRNXYZ keyword to do this.

In WebMO 14, this keyword is now added to the optimization template and the parsing is updated accordingly.
john keller
Unregistered guest
Posted on Friday, February 14, 2014 - 12:24 am:   

How do you add this keyword manually?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 385
Registered: 11-2006
Posted on Friday, February 14, 2014 - 10:56 am:   

You can either do it in the preview input file or by editing the corresponding job template (under admin).
John Keller
Unregistered guest
Posted on Friday, February 14, 2014 - 1:19 pm:   

Adding "PRTXYZ" keyword to the default keyword list has no effect: the output file is exactly the same. And setting "PRNT=3" instead of "PRNT=2" only prints additional MO values. See jobs 1943 and 1944 under the guest account at http://chem.uaf.edu/facilities/WebMO/
BTW, the openmopac manual page has a broken link for "PRTXYZ".
JR Schmidt
Moderator
Username: Schmidt

Post Number: 387
Registered: 11-2006
Posted on Friday, February 14, 2014 - 1:59 pm:   

They keyword is present in job 1944 (but not in 1943). The the case of job 1944, there IS new data:

CARTESIAN COORDINATES

1 C 0.121883361 0.089775257 -0.064821983
2 Cl -1.243650476 1.100941707 -0.539975349
...

Thus the keyword is functioning as expected. (Note that WebMO 13 will not parse this data since it does not understand it -- WebMO 14 is required) The keyword is "undocumented" as far as openmopac is concerned. It was added by my request.
Jerry Godbout
Unregistered guest
Posted on Tuesday, January 27, 2015 - 10:26 am:   

I seem to be having a similar problem, but with MOPAC7 and WebMO 14.0.006. I added the "PRNTXYZ" keyword. The raw output did contain an optimized geometry in cartesian coordinates, but the WebMO job viewer is still showing the input geometry, and no animation seems to be available. Suggestions?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 439
Registered: 11-2006
Posted on Tuesday, January 27, 2015 - 3:17 pm:   

This issue should not occur with MOPAC 7. Can you send an example output file?
Jerry Godbout
Unregistered guest
Posted on Tuesday, January 27, 2015 - 4:49 pm:   

Here's a NH3 optimization. The input geometry was way off of the expected C3v structure. Mopac seems to get the C3v structure, but the asymmetric structure is still shown in the job manager.

application/octet-streamNH3 Mopac 7 Optimization
nh3.out (7.5 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 440
Registered: 11-2006
Posted on Tuesday, January 27, 2015 - 4:54 pm:   

Jerry,

Very odd. I just imported the result without issue into WebMO 15. The "optimized" structure appears without any issue. I don't think there should have been any relevant changes here between v14 and v15.

Note that you will NOT see any optimization sequence. I believe there is no way to get MOPAC 7 to dump out the required information.

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