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

Lindqvist - a blog about Linux and Science. Mostly.

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20 August 2018

653. Energy decomposition analysis the manual/multiwfn way -- nwchem

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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...
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...
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