CCL:G: Question on Charge distribution Gaussian



Marcelo, sorry for the confusion, but I included the example of a non-charge variant which is completely running fine. I wanted basically to include the settings for the Ar-NH+ run. In order to show you the exact file for the charged variant here it is:

%Mem=1900MB
#P B3LYP/6-311+G*
# Opt
#  polar
# Gfinput IOP(6/7=3)  Pop=full  Density  Test
# Units(Ang,Deg)

Input file generated by gabedit...

1     1    
C    0    3.660609    0.062684    -0.055216
C    0    1.307244    -1.631340    0.059945
C    0    1.170487    -0.169562    0.031325
C    0    2.301480    0.653081    0.001556
C    0    -0.135160    0.412793    0.012876
C    0    -1.309095    -0.419808    -0.020969
C    0    -1.132231    -1.862188    -0.010636
C    0    0.094703    -2.419354    0.026699
H    0    -2.006512    -2.493442    -0.040192
C    0    2.154020    2.057523    -0.023195
C    0    -0.259838    1.834345    0.013191
C    0    0.909727    2.632740    -0.002590
H    0    0.805942    3.713275    -0.002350
C    0    -1.553070    2.418646    0.030481
C    0    -2.547190    0.229138    -0.016917
C    0    -2.672197    1.633154    0.033417
H    0    -3.663629    2.064808    0.059241
H    0    -1.645704    3.499523    0.039276
H    0    0.192896    -3.500656    0.043701
N    0    -3.821518    -0.509124    -0.050102
O    0    -4.778414    0.005116    0.520821
O    0    -3.876347    -1.573835    -0.659021
H    0    3.051896    2.662178    -0.053512
C    0    2.526362    -2.209914    0.152378
H    0    2.607107    -3.292696    0.192983
N    0    4.653782    0.816006    -0.340374
H    0    5.528681    0.288307    -0.362329
C    0    3.786190    -1.418235    0.267624
H    0    4.593806    -1.883995    0.548544



On Wed, Sep 14, 2011 at 2:58 PM, Marcelo Puiatti <marcelo.puiatti_-_gmail.com> wrote:
Sergio there is a mistake in your setting.

before the coordinates you should include the charge and multiplicity,
in your case it should be

1 1

instead of 0 1


Marcelo



On 14 September 2011 13:50, Sergio Manzetti sergio.manzetti ~
gmail.com <owner-chemistry_-_ccl.net> wrote:
> Dear CCLrs. I am running calculations on a nitrenium molecule, with the
> positively charge Ar-NH+ using Gaussian. The charge is assigned on the
> Nitrogen atom in the input file ( in accord to literature), however in the
> results it becomes localized on neighbour atoms, at times as distance as a
> phenyl ring away. Is this the peculiar nature of the charged molecules, or
> am I running the wrong  setting?
>
> The input is:
>
> #P B3LYP/6-311+G*
> # Opt
> #  polar
> # Gfinput IOP(6/7=3)  Pop=full  Density  Test
> # Units(Ang,Deg)
>
> Dinitropyrene
>
> 0 1
>  C                  1.18010000   -0.27278000   -0.00014000
>  C                  2.60899000   -0.24741000   -0.00009000
>  C                  1.13615000    2.20214000    0.00041000
>  C                  2.56505000    2.22752000    0.00080000.....
>
>
> Thanks
>
> Sergio
>