CCL:G: Gaussian 09 PCM calculation output



Hi,

It's nothing wrong, just G09 works different from 03 for SCRF calculation.

http://www.gaussian.com/g_tech/g_ur/k_scrf.htm

Esteban


2010/2/17 Hyungjun Kim hyungjun96*http://kaist.ac.kr">kaist.ac.kr <owner-chemistry::ccl.net>

Sent to CCL by: "Hyungjun  Kim" [hyungjun96:kaist.ac.kr]
Dear CCL users,

 I used G09 program to calculate the solvation energy of metal complexes.

 There are, however, some problems.

 The calculation is done, but there are no PCM results.

 Here is my input. Do you have any idea?

 Basis sets and ECP are omitted.


************
%chk=01.B3LYP.solv.water.chk
%mem=10GB
%nproc=4
#P B3LYP/gen gfinput pseudo=read SP SCRF=(pcm,Solvent=Water)

Solvation energy in water

-4 1
 26 0.000000 0.000000 0.000000
 6 0.000000 0.000000 2.035581
 7 0.000000 0.000000 3.218785
 6 0.000000 2.035581 0.000000
 7 0.000000 3.218785 0.000000
 6 0.000000 -2.035581 0.000000
 7 0.000000 -3.218785 0.000000
 6 2.035581 0.000000 0.000000
 7 3.218785 0.000000 0.000000
 6 0.000000 0.000000 -2.035581
 7 0.000000 0.000000 -3.218785
 6 -2.035581 0.000000 0.000000
 7 -3.218785 0.000000 0.000000



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