UT theoretical chemistry code forum

Hi andrea, From my limited experience of this program (so far!), it appears that the small dimensions of your grid are almost certainly giving rise to your problem. Using the cubegen facility that ships with Gaussian, it is possible to specify a larger number of grid points. Check out the page on th...

Hi Baders, FIrst of all many thanks for allowing us use of this program, it is proving very useful! My current problem concerns performing Bader analysis on very large dimension cube files (on windows, generated by Gaussian). I have successfully executed your program on cube files with dimensions 23...