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...

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...

Curse blogspot and the lack of revision control and backups! I lost my post when it was almost finished. So here's a briefer version. ...