I have a very large system (390 atoms, 3918 functions, 6474 primitives) where I want to analyse the bonding. Whereas I can reduce the size o...

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...