Avogadro is a wonderful program, we love it, just sometimes with it
needs some help from VMD and wxMacMolPlt :-)
On 2017-01-30 16:53, tim
hockswender wrote:
> Thanks much for the input. I also see that
wxMacMolPlt [I'm on WIN10] reads the file with no issues.
> Avogadro
starts by saying 'reading multi-molecule file' which is clearly
incorrect.
> My need for Avogadro stems primarily from wanting to
visualize NMR plots, from GAMESS output. I have also used the free WebMO
program but it has bugs when calculating the NMR output versus a TMS
reference.
> Regards,
> Tim
>
> On Sat, Jan 28, 2017 at 4:55 PM,
Željko M. Svedružić <zsved...@biol.pmf.hr [4]> wrote:
>
>> dear Tim, I
can open your log file in MacMolPlt and see all the frequencies. No
problems. I always use MacMolPlt with GAMESS output, Avogadro is no
reliable for GAMESS outputs even when it apparently reads the file.
>>
>> On 2017-01-09 20:32, tim hockswender wrote:
>>
>>> Attempting to
open the attached log file leads to a crash every time.
>>> "Avogadro
has stopped working"
>>> Inspecting the log file shows no compute
errors, just 'chemical error of un-optimized PES
>>> I have latest
Avogadro (see image attached) and using GAMESS R2013.
>>> [Making sure
all is OK with GAMESS before using the new version.]
>>>
>>> Also
attaching the inp file.
>>>
>>> Any advice?
>>> Tom
>>
>> --
>>
**************address file*******************
>> Željko Svedružić
Ph.D.
>> zsved...@biol.pmf.hr
>> web:
>>
https://profiles.google.com/106720515809875304148#106720515809875304148/about
>>
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web:
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