Dummy Atom

Posted by Boyke Schönborn on March 04, 2009 at 18:59:33:

Hi,
I got a problem in adding dummy atoms with some kind of basis set to my system. Without the dummy the input runs and I also tried to use the dummy and the basis functions from the thiophene example just to see where in my input the error could be. The calculation did neither work with my nor with the example input. It stops with the following error (with the 0.00 0 being charge and lAng of the dummy):
ERROR IN GET_F: TRYING TO READ 4 VALUES
0.00 0

The dummy input is as follows (at the moment):
Basis Set
X. / Inline
0.00 0
* S-Type diffuse
1 1
0.0043800
1.00000000
* Centers
X1 -0.990496 -0.519803 2.196818 /Angstrom
X2 -1.473200 1.838791 0.441538 /Angstrom
spherical all
End of Basis

Any ideas what I'm doing wrong (this time ;-))?

Thanks,
Boyke

Follow Ups:

Re: Dummy Atom Roland Lindh 02:37:39 3/08/09 (1)
- Re: Dummy Atom Valera Veryazov 10:10:51 3/08/09 (0)
Re: Dummy Atom Boyke Schönborn 19:25:13 3/04/09 (0)

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Comments:
: Hi, : I got a problem in adding dummy atoms with some kind of basis set to my system. Without the dummy the input runs and I also tried to use the dummy and the basis functions from the thiophene example just to see where in my input the error could be. The calculation did neither work with my nor with the example input. It stops with the following error (with the 0.00 0 being charge and lAng of the dummy): : ERROR IN GET_F: TRYING TO READ 4 VALUES : 0.00 0 : The dummy input is as follows (at the moment): : Basis Set : X. / Inline : 0.00 0 : * S-Type diffuse : 1 1 : 0.0043800 : 1.00000000 : * Centers : X1 -0.990496 -0.519803 2.196818 /Angstrom : X2 -1.473200 1.838791 0.441538 /Angstrom : spherical all : End of Basis : Any ideas what I'm doing wrong (this time ;-))? : Thanks, : Boyke

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