atomic charge with PM6 (semi-empirical method)

kk3... at kk3... at
Wed Jul 23 11:11:13 UTC 2014

Dear all,

I am a new user of cp2k. Glad to join the group.

I am trying to run a MD simulation with the semi-empirical PM6 method, and 
would like to see the atomic charges of certain atoms/ions during the 
simulation. However, after searching over the keywords/group history and 
having done some trials, I still can not find a way to output the atomic 
charges on each atom or selected atoms when using the semi-empirical 

I can take the configuration, and use MOPAC to do a single point energy 
calculation and get the atomic charges, but it would be much better if I 
can get the info directly from cp2k output. Can anyone please help me with 

Also, I am wondering if PM7 would be available in cp2k in the near future.

Many thanks,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list