Lindqvist -- a blog about Linux and Science. Mostly.

Lindqvist - a blog about Linux and Science. Mostly.

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Showing posts with label gamess us. Show all posts
Showing posts with label gamess us. Show all posts
15 June 2018

652. N/EDA in GAMESS. 4. Running NEDA

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Posts 1 , 2 and 3 . For this you will need to have linked gamess and nbo . Here's an example input that works: andy@carbon:~$ les...

651. N/EDA in GAMESS. 3. Running L/CMOEDA

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As it turns out, while MOEDA works fine with pure and hybrid functionals, it does not appear to like PCM, giving weird results. Here's...

649. N/EDA in GAMESS. 1. Recompiling GAMESS US with NBO6

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I need to do energy decomposition analysis (EDA), but only have licenses for Gaussian and NBO6 (i.e. not ADF, turbomole, QChem etc.). NEDA i...
11 June 2013

445. GAMESS US 2013 R1 on Debian (Wheezy) -- w/o GPU

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Update 27/6/2013 : Please note that Kirill Berezovsky has published a series of posts on GAMESS US, including how to compile it for both CP...
7 comments:
09 May 2013

409.A.GAMESS US with GPU support on debian wheezy. This works (probably).

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Update 27/6/2013 : Please note that Kirill Berezovsky has published a series of posts on GAMESS US, including how to compile it for both C...
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