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Re^2: Error in ECP input

Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com


So much thanks Alex
Also, I replaced Coord=cart with Coord=unique.
I have a question. Is it possible to collect all of the basis set data in EMSL site within a single library file and include it in the next version of Firefly? I think that it will be very useful for Firefly users in future.





On Wed Apr 1 '15 10:14pm, Alex Granovsky wrote
----------------------------------------------
>Dear Amir,

>your input is incorrectly formatted. Replace

>

$END
$ECP
C-ECP NONE
C-ECP
C-ECP
C-ECP
C-ECP
C-ECP
H-ECP NONE
H-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP NONE
C-ECP
C-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
C-ECP
C-ECP
C-ECP
C-ECP
H-ECP
C-ECP
H-ECP
C-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
C-ECP
C-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
CO-ECP GEN     10     2
  3      ----- d-ul potential     -----
    -10.0000000        1    434.1076104
    -66.7240276        2     78.8402758
    -11.7192243        2     19.6037749
  4      ----- s-ul potential     -----
      3.0000000        0    151.2307582
     20.1553110        1    169.6790026
    413.3762244        2     64.9909423
    133.8727705        2     12.5076287
  4      ----- p-ul potential     -----
      5.0000000        0     92.7319924
      6.1892353        1    121.1910183
    326.3215919        2     48.6265909
     73.8788970        2     11.9966971
CO-ECP
O-ECP NONE
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
C-ECP
  S-ECP GEN     10     2
  5      ----- d-ul potential     -----
    -10.0000000        1    532.6685222
    -85.3593846        2    108.1342248
    -30.4513290        2     24.5697664
    -10.3745886        2      7.3702438
     -0.9899295        2      2.3712569
  5      ----- s-ul potential     -----
      3.0000000        0    106.3176781
     10.6284036        1    100.8245833
    223.6360469        2     53.5858472
     93.6460845        2     15.3706332
     28.7609065        2      3.1778402
  6      ----- p-ul potential     -----
      5.0000000        0    101.9709185
      6.0969842        1     93.2808973
    285.4425500        2     65.1431772
    147.1448413        2     24.6347440
     53.6569778        2      7.8120535
      8.9249559        2      2.3112730
N-ECP
C-ECP
S-ECP
N-ECP
C-ECP
S-ECP
$END

>by

>

 $END
 $ECP
C-ECP NONE
C-ECP
C-ECP
C-ECP
C-ECP
C-ECP
H-ECP NONE
H-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP NONE
C-ECP
C-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
C-ECP
C-ECP
C-ECP
C-ECP
H-ECP
C-ECP
H-ECP
C-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
C-ECP
C-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
H-ECP
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
CO-ECP GEN     10     2
  3      ----- d-ul potential     -----
    -10.0000000        1    434.1076104
    -66.7240276        2     78.8402758
    -11.7192243        2     19.6037749
  4      ----- s-ul potential     -----
      3.0000000        0    151.2307582
     20.1553110        1    169.6790026
    413.3762244        2     64.9909423
    133.8727705        2     12.5076287
  4      ----- p-ul potential     -----
      5.0000000        0     92.7319924
      6.1892353        1    121.1910183
    326.3215919        2     48.6265909
     73.8788970        2     11.9966971
CO-ECP
O-ECP NONE
C-ECP
H-ECP
H-ECP
H-ECP
N-ECP
C-ECP
S-ECP GEN     10     2
  5      ----- d-ul potential     -----
    -10.0000000        1    532.6685222
    -85.3593846        2    108.1342248
    -30.4513290        2     24.5697664
    -10.3745886        2      7.3702438
     -0.9899295        2      2.3712569
  5      ----- s-ul potential     -----
      3.0000000        0    106.3176781
     10.6284036        1    100.8245833
    223.6360469        2     53.5858472
     93.6460845        2     15.3706332
     28.7609065        2      3.1778402
  6      ----- p-ul potential     -----
      5.0000000        0    101.9709185
      6.0969842        1     93.2808973
    285.4425500        2     65.1431772
    147.1448413        2     24.6347440
     53.6569778        2      7.8120535
      8.9249559        2      2.3112730
N-ECP
C-ECP
S-ECP
N-ECP
C-ECP
S-ECP
 $END

>Kind regards,
>Alex Granovsky
>
>
>
>On Tue Mar 31 '15 2:20am, Amir Nasser Shamkhali wrote
>-----------------------------------------------------
>>Dear all
>>I read all of the posts about ECP input and I made an input. But my input gives this error:
>>****ERROR**** NO $ECP GROUP FOUND FOR ECP=READ
>>I attach my input file. Please help me what can I do for this problem.
>>Thanks for your attention.


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