CCL:G: Molybdenum Calculations in G03W



 Sent to CCL by: Mark Jarvis [Mark.Jarvis__colorado.edu]
 Hello,
 
The first thing I noticed is that the charge and multiplicity should be in one line, after the title section, before the geometry specification, simply as
 0 1
 
You have given the output file here, so I can only guess this is your problem. However, it seems likely since the error was "WANTED AN INTEGER...."
 Hope this helps,
 Mark
 
On Nov 10, 2006, at 6:47 AM, Oscar Julian Astudillo osastudi . icaro.dic.uchile.cl wrote:
 
Sent to CCL by: "Oscar Julian Astudillo" [osastudi..icaro.dic.uchile.cl]
 Dear members.
 
I'm trying to run a calculation in gaussian 03, but i want to use different basis sets for the components. I want to use the Lanl2DZ basis set for the molybdenum atoms and 6-31G** for the others (C, H, O, and F). I don't know hoy to do that. I read the help, but i can't start the job.
 This is the error message:
 WANTED AN INTEGER AS INPUT.
   FOUND A STRING AS INPUT.
  C H O F 0
 This is the input file:
 
====================================================================== =========
  %chk=F:/Mo4TFa8Dioxane/Mo4TFa8/Lanl2DZ(DF).chk
  %mem=1225Mb
  %nproc=1
  Will use up to    1 processors via shared memory.
  Default route:  MaxDisk=10000MB
  -----------------------------------------
  p b3lyp/Gen guess=save geom=connectivity
  -----------------------------------------
  1/38=1,57=2/1;
  2/17=6,18=5,40=1/2;
  3/5=7,11=2,16=1,25=1,30=1,74=-5/1,2,3;
  4//1;
  5/5=2,32=1,38=5/2;
  6/7=2,8=2,9=2,10=2,28=1/1;
  99/5=1,9=1/99;
  Leave Link 1 at Fri Nov 10 02:24:52 2006, MaxMem=  160563200 cpu: 2.0
  (Enter c:\archivos de programa\G03\l101.exe)
  -----------------------------------
  Mo2TFa4--Mo2Tfa4 DFT/Lanl2DZ+6-31**
  -----------------------------------
  Symbolic Z-matrix:
  Charge =  0 Multiplicity = 1
 molecule specification
   WANTED AN INTEGER AS INPUT.
   FOUND A STRING AS INPUT.
  C H O F 0
 
====================================================================== =======
 Please, if any person could help me, i would be very thankful
 
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