UT theoretical chemistry code forum

Thank you. Although I used my converter program I think this modification will be useful in the future!

Not yet...I thought that before I start playing with mesh parameters I would like to know if obtaining correct results is possible at all.

Hello,
I am calculating charges on benzene. The cube file is generated with G03 which detects D6h symmetry. However, chargers on carbons I get from bader program vary by 5% from correct values (I check charges from total density, density coming from particular orbitals etc). The sum of charges is ...

I wrote a simple Cube to CHGCAR converter. I tested it on one of my G98 cube files and it seems to work (The output CHGCAR file gives the same results with Bader program).

Please feel free to use and modify it:

http://www.chem.univ.gda.pl/~maharan/cube2chgcar.c

I would appreciate it very much if you could implement reading of cube reference!


I am trying to write cube->chgcar converter but I am stuck with debuging. Integrated number of electron is the same whenever I use cube or converted chgcar but the distribution over atoms is different. I tried ...

Is there a way to make bader program use a reference charge file specified as gaussian cube file ?

Or is there a free tool to convert my gaussian cube file to vasp format ?

Thank you, Maciek