UT theoretical chemistry code forum

Hi Chris,

thank you for your suggestion, it seems to work! If I use a medium (-3) or fine (-4) grid with the cubegen utility the atomic charges tend to be identical! Also the total number of valence electrons is closer to the expected value than before.

Great help!

Ciao.

Andrea.

In addition to my previous post... I have read on this forum about similar problems on small symmetric molecules like ethylene. In there, it was suggested to use the keywords "-vac 1e-5" to remove the density minima close to the nuclei. I did it, but the charges are still different! So no ...

I have been using the Bader algorithm for the calculation of atomic charges on simple organic molecules through Gaussian09. While calculating the Bader charges, I came across a strange result. For example, in the case of simple pyridine, the Bader charges on the two (chemically identical) C atoms in...

[quote="graeme"]You shouldn't run it with sh; it is an executable, not a shell script.[/quote] Thank you! Now it works... Another question: how can I calculate the Bader atomic charge from the output present in the ACF.dat file?!? For example: for the N atom in acridine I got the following...

Hi all, I'm new of Bader. I'm trying to compile a 32bit version of the bader executable on my Ubuntu Precise Pangolin 32 bit. (gfortran --version GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3) I used the following makefile ************************************ .SUFFIXES: .f90 FC = gfortran FFLAGS ...