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NBO calculations using gamess in mac os

PostPosted: Sat Mar 03, 2018 2:40 am
by shivalingaswamy
I am a new user of gamess. I have installed gamesQ in my Apple mac book air. I was able to optimise the coordinates of the molecule. But in the log file I don't find any info regarding NBO calculations even though I have included it in the input file. Please let me know what should I do?

Re: NBO calculations using gamess in mac os

PostPosted: Sat Mar 03, 2018 8:42 am
by ericg
GamessQ is just a queuing system for GAMESS. Presumably you've installed GAMESS also.

What about NBO? NBO isn't distributed with GAMESS. Have you acquired a copy of NBO6?

Eric

Re: NBO calculations using gamess in mac os

PostPosted: Tue Mar 06, 2018 1:36 am
by shivalingaswamy
Dear Eric
I have acquired NBO6 which works correctly on linux platform and using the same on Mac OS. Is there a different version of NBO for Mac OS?. I have set the correct path in rungms of gamess and included for NBO calculation in input file. Is there a manual/procedure sheet available for NBO calculations using Mac OS? If so kindly let me know where it is available.
With regards
Dr. T. Shivalingaswamy

Re: NBO calculations using gamess in mac os

PostPosted: Thu Mar 08, 2018 8:06 am
by ericg
Whether NBO6 runs under OSX depends on the distribution you have.

If you have the source distribution, you can build NBO6 on your Mac and use the executables with GAMESS. But if using a binary distribution you need nbo6.0-bin-osx-x86_64. The linux binary distribution (nbo6.0-bin-linux-x86_64) won't work with OSX.

Eric

Re: NBO calculations using gamess in mac os

PostPosted: Sat Mar 31, 2018 9:08 am
by shivalingaswamy
Is there a different nbo6 for Mac os. In fact I have acquired the one that works on Linux. If it is different for Mac os, then how to get nbo6 for Mac os high Sierra.?

Re: NBO calculations using gamess in mac os

PostPosted: Sat Mar 31, 2018 9:55 pm
by ericg
Yes, there are separate binary distributions for linux and MacOS (OSX). See the order page on the NBO6 website. Source distributions work for linux, OSX, and Windows.

Eric