Subject: AIM

From: Mehnert Thomas <[email-masked]>
Date: Fri, 05 Nov 1999 16:16:53 +0100

I tried to calculate the atomic charges of a molecular cluster with
Gaussian and the AIM keyword but everytime the job crashed with the
following message:

 **********************************************************************

        Properties of atoms in molecules using the SCF density.

 **********************************************************************

 I. ATTRACTORS

 -------------------------------------------------------------------------------

 Attr.     Cartesian Coordinates          Nucleus               Density
          X          Y          Z       (Distance)        Total
Spin
 -------------------------------------------------------------------------------

   1  -4.501426   1.747284   0.000000  C  (0.000001)   0.12085E+03
0.00000E+00
   2  -2.080224   2.776501   0.000000  C  (0.000001)   0.12083E+03
0.00000E+00
   3   0.000000   1.197788   0.000000  C  (0.000001)   0.12087E+03
0.00000E+00
   4  -0.341103  -1.445053   0.000000  C  (0.000003)   0.12073E+03
0.00000E+00
   5  -2.802324  -2.443379   0.000000  C  (0.000001)   0.12087E+03
0.00000E+00
   6  -4.874570  -0.858433   0.000000  C  (0.000001)   0.12083E+03
0.00000E+00
   7  -3.017814  -4.411312   0.000000  H  (0.062232)   0.39223E+00
0.00000E+00
   8  -6.710564  -1.601924   0.000000  H  (0.061768)   0.39106E+00
0.00000E+00
   9  -6.074421   2.956412   0.000000  H  (0.061717)   0.39201E+00
0.00000E+00
  10  -1.836507   4.742091   0.000000  H  (0.062146)   0.39028E+00
0.00000E+00
  11   1.826025   1.950535   0.000000  H  (0.066294)   0.38512E+00
0.00000E+00
  12   1.764594  -3.188295   0.000000  C  (0.000002)   0.12105E+03
0.00000E+00
  13   4.110660  -2.591313   0.000000  N  (0.000008)   0.19680E+03
0.00000E+00
  14   6.231743   2.899177   0.000000  O  (0.000007)   0.29713E+03
0.00000E+00
  15   6.306280   1.224053   0.000000  H  (0.118258)   0.37924E+00
0.00000E+00
  16   7.827037   3.407977   0.000000  H  (0.111428)   0.39136E+00
0.00000E+00

 FATAL ERROR: DUPLICATE CRITICAL POINTS FOUND:   16  13
 Error termination via Lnk1e in /usr/local/gaussian94/g94/l609.exe.

Does anyone know how to fix this problem?

Thanks

Thomas Mehnert

PS.: Here is the command section of the input stream:
#P CIS(Root=1,NStates=1,Singlets,Direct,TransitionDensities)/cc-pVDZ
Test
SCF=(Direct,VarAcc,Tight,TightLinEq) Symmetry=(Int,Grad,SCF) IOP(2/16=2)
GFInput AIM=Charges

---

From: "C.F. Matta" <[email-masked]>
Date: Thu, 11 Nov 1999 10:19:20 -0500 (EST)

Hi Mehnert,
	Try Bader's free software package: AIMPAC at  
		http://www.chemistry.mcmaster.ca/aimpac/
Itis very stable.
	Cheers,
		Cherif
.......................................................................
 Cherif F. Matta		  	tel. (905) 525-9140 ext. 22502
 Chemistry Department                   fax  (905) 522-2509
 McMaster University                      
 Hamilton, Ontario, CANADA L8S 4M1.
.......................................................................

On Fri, 5 Nov 1999, Mehnert Thomas wrote:

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