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Re^3: NO $ECP GROUP FOUND FOR ECP=READ

Alex Granovsky
gran@classic.chem.msu.su

Hi,

attached please find corrected input file.

regards,
Alex Granovsky

On Mon Jan 10 '11 11:35am, B. Koa wrote
---------------------------------------
>Dear Dr. Granovsky

>I have changed the ECP group as it proposed below, but again I get the previous error. Attached please find the input file. I appreciate your help in advance.
>
>
>Sincerely Yours
>B. Koa
>
>
>
>
>On Sun Jan 9 '11 10:08am, Alex Granovsky wrote
>----------------------------------------------
>>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
>>>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
>>>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
>>>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

>>>$END
>

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