[CP2K-user] [CP2K:12710] Weird Mulliken charge using 6-31++G** basis set compare to 6-31G* basis set in Ab initio MD calculation

[hut... at chem.uzh.ch]

Hi

this looks like a common failure of Mulliken charges. Have a look
e.g. in the book of Jensen Introduction to Computational Chemistry.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "farzaneh sarrami" 
Sent by: cp... at googlegroups.com
Date: 01/03/2020 10:39AM
Subject: [CP2K:12710] Weird Mulliken charge using 6-31++G** basis set compare to 6-31G* basis set in Ab initio MD calculation

Hi Cp2k Developers

I am using 6-31++G** basis set  in An initio MD calculation for my system but the atomic charges (Mulliken) does not make sense comparing to 6-31G* basis set. I am wondering why this happened. I have attached my input file. I really appreciate if you have a look and help me to find the answer for that.

Farzaneh  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/266c3ec3-7132-4048-a39b-922d7c805675%40googlegroups.com.
 

[attachment "PEDOT4-10water+O2+H3O+_50steps.inp" removed by Jürg Hutter/at/UZH]