[CPMD-list] ATOMIC CHARGES

[Juerg Hutter]

Hi

the ATOMIC CHARGES keyword changes the total charge
of the atoms for the "initial guess" (see also manual).
The idea is that this allows for improved inital guesses
for charged systems. This will NOT change the final
result of the calculation!

The syntax is
&ATOMS
   ATOMIC CHARGES
     val1
     val2
     ...

&END
where val1, val2, ... are the charges for all the species
in the same order as they are defined in the ATOMS section.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 2 Dec 2005, Younes Ansari wrote:

> Dear cpmd-list:
>          I want to use the keyword ATOMIC CHARGES in my input file .My system contains N,H,C,I . I want to apply some charges to N(+.5) and I(-1). Would you please tell me hoe could I insert it into the input file in &ATOMS section.(It is not clearly defined by cpmd manual.)
>
>
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