UT theoretical chemistry code forum

Hi Graeme Thanks a lot for your help. It finally worked. I also got some help from Andri through private emails. However, I think there is still a small error in the corrected formula in the Errata of the paper. But not in the perl script. If I changed the formula by having: 1. a negative sign in fr...

I was trying to write a nebspline script in matlab (which is supposed to be a computer lab exercise in a chemistry class) but there seems to be something wrong. The spline is not continuos and takes very high and low values (on the order of 10 eV when the barrier is 0.5 eV and the forces are low). S...

Well, initially when mcorralv calculated the molecule which was lying through the wall he got 4.1566 and 3.8916 electrons for the two different C atoms. When he calculated it when it was inside the cell, don't going through boundary conditions, then he got 4.0639 and 4.0751 el for each C atoms, whic...

This is really strange. Is it possible that there is some bug in the boundery conditions of the algorithm?

Hi Graeme and Andri I have calculated the H2O molecule in the ab initio code dacapo. Here are the results of the bader analysis, ACF.dat: # X Y Z VORONOI BADER % MIN DIST ------------------------------------------------------------------------------------------ 1 14.2841 15.7456 15.8223 1.2366 0.001...

Hi developers ! I have been able to run the new bader program on the cube files created in dacapo. I would like to do some analysis on my system wich is a dissolved proton in water and a metal slab. The perpose is to cheack out how much the hydrogen atom I initially placed in the water is dissolved ...

Hi Graeme I have multiplied the charge density with the volume of the cell divided with the number of grid points and changed it into atomic units and the bader program works with these cube files I am able to produce from dacapo NetCDFiles. The number of electrons is a little bit higher than 2, how...

Hi I am using the DFT code dacapo and needs to do a bader analysis. I have created a cube file that seems to be a little bit wrong though, but I am not sure what that is. Here is the beginning of the file: __________________________________________ ASE CUBE FILE OUTER LOOP: X, MIDDLE LOOP: Y, INNER ...