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...

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...

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...

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...

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...