tried to plot the DOS of MO using GaussSum2.1.6 and PC GAMESS output with no success.
The run pops a window saying " The script is complaining .. / Traceback (most...)/ File "gausssum\gausssumgui.pyc", line 390, in runscript / .. / IndexError: list index out of range"
Would you kindly look into why it does't work?
Thank you in advance.
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The problem is that the GaussSum cannot handle ROHF calculations in GAMESS (RHF and UHF should be fine). I will fix this over the next few weeks, and let you know when a new version is ready.
Noel
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Like i said, I need a public domain log file to fix this. You sent me a file, benz_en.zip. If you place this in the public domain, I can look into the problem.
To place the file in the public domain, you just need to state "I place benz_en.zip in the public domain". If you do not understand what this means, I will explain.
Noel
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Sorry for the inconvenience.
I uploaded the PC GAMESS output file to the "Documentation" section in this page.
I hope this is what you mean. If not, please inform me the appropriate procedure in detail.
Thank you in advance again.
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I do not think you understand what "public domain" means. It means that you allow other people to use your log file for whatever they want. There is a Wikipedia page on the subject: http://en.wikipedia.org/wiki/Public_domain
The appropriate procedure for placing something in the public domain is very simple. If you agree to place the file in the public domain, just say so on this forum, e.g. "I place benz_en.zip in the public domain".
I hope this helps.
Noel
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tried to plot the DOS of MO using GaussSum2.1.6 and PC GAMESS output with no success.
The run pops a window saying " The script is complaining .. / Traceback (most...)/ File "gausssum\gausssumgui.pyc", line 390, in runscript / .. / IndexError: list index out of range"
Would you kindly look into why it does't work?
Thank you in advance.
Sorry for the inconvenience, I place benz_en.log in the public domain uploaded in "tracke/bugs" section .
Thanks.
The problem is that the GaussSum cannot handle ROHF calculations in GAMESS (RHF and UHF should be fine). I will fix this over the next few weeks, and let you know when a new version is ready.
Like i said, I need a public domain log file to fix this. You sent me a file, benz_en.zip. If you place this in the public domain, I can look into the problem.
To place the file in the public domain, you just need to state "I place benz_en.zip in the public domain". If you do not understand what this means, I will explain.
Sorry for the inconvenience.
I uploaded the PC GAMESS output file to the "Documentation" section in this page.
I hope this is what you mean. If not, please inform me the appropriate procedure in detail.
Thank you in advance again.
Also, uploaded in Tracker page.
I do not think you understand what "public domain" means. It means that you allow other people to use your log file for whatever they want. There is a Wikipedia page on the subject: http://en.wikipedia.org/wiki/Public_domain
The appropriate procedure for placing something in the public domain is very simple. If you agree to place the file in the public domain, just say so on this forum, e.g. "I place benz_en.zip in the public domain".
I hope this helps.