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Re: NO $ECP GROUP FOUND FOR ECP=READ

Alex Granovsky
gran@classic.chem.msu.su

Dear B. Koa,

the correct $ECP group would be:

 $ECP
C-ECP NONE
C-ECP
C-ECP 
NI-ECP GEN     10     2
  3      ----- d potential     -----
    -10.0000000        1    469.9324331        
    -69.4084805        2     85.4236411        
    -12.0951020        2     21.2674984        
  4      ----- s-d potential     -----
      3.0000000        0    162.1686097        
     22.0253618        1    176.5333232        
    443.0181088        2     68.9562010        
    145.5696411        2     13.5792838        
  4      ----- p-d potential     -----
      5.0000000        0     69.0181506        
      4.9882824        1    275.5955596        
    256.6945853        2     47.1315453        
     78.4754450        2     12.9874075
C-ECP
etc...
 $END

Regards,
Alex Granovsky





On Sat Jan 8 '11 4:58am, B. Koa wrote
-------------------------------------
>Dear FF Users

>When I try to run my file which includes 1 ECP I get :

>*** ERROR *** NO $ECP GROUP FOUND FOR ECP=READ

>I have used external basis sets and ECP for a molecule that has 220 atoms. I appreciate your help to solve the problem in advance.

>B. Koa

>This is the ECP group:

>$ECP
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>NI-ECP GEN     10     2
>  3      ----- d potential     -----
>    -10.0000000        1    469.9324331        
>    -69.4084805        2     85.4236411        
>    -12.0951020        2     21.2674984        
>  4      ----- s-d potential     -----
>      3.0000000        0    162.1686097        
>     22.0253618        1    176.5333232        
>    443.0181088        2     68.9562010        
>    145.5696411        2     13.5792838        
>  4      ----- p-d potential     -----
>      5.0000000        0     69.0181506        
>      4.9882824        1    275.5955596        
>    256.6945853        2     47.1315453        
>     78.4754450        2     12.9874075

>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
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>C-ECP NONE
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>C-ECP NONE
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>C-ECP NONE
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>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
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>C-ECP NONE
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>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
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>C-ECP NONE
>C-ECP NONE
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>C-ECP NONE
>C-ECP NONE
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>C-ECP NONE
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>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
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>C-ECP NONE
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>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>C-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
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>H-ECP NONE
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>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>H-ECP NONE
>$END
>

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