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Re^2: Difference between FF7 and FF8

Eldar Mamin
eldarmamin@gmail.com


Thanks.
Problem was solved

On Wed Nov 14 '12 1:48pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>basis set was specified differently in these two runs. Look at this:

>

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C         

   1   S    1    6665.000000    0.363584 (  0.000692) 
   1   S    2    1000.000000    0.674986 (  0.005329) 
   1   S    3     228.000000    1.131620 (  0.027077) 
   1   S    4      64.710000    1.653009 (  0.101718) 
   1   S    5      21.060000    1.923821 (  0.274740) 
   1   S    6       7.495000    1.447278 (  0.448564) 
   1   S    7       2.797000    0.439163 (  0.285074) 
   1   S    8       0.521500    0.006646 (  0.015204) 

   2   S    9    6665.000000   -0.154180 ( -0.000146) 
   2   S   10    1000.000000   -0.293785 ( -0.001154) 
   2   S   11     228.000000   -0.480896 ( -0.005725) 
   2   S   12      64.710000   -0.761434 ( -0.023312) 
   2   S   13      21.060000   -0.900104 ( -0.063955) 
   2   S   14       7.495000   -0.972611 ( -0.149981) 
   2   S   15       2.797000   -0.394042 ( -0.127262) 
   2   S   16       0.521500    0.478394 (  0.544529) 

   3   S   17       0.159600    0.179964 (  1.000000) 

   4   S   18       0.046900    0.071827 (  1.000000) 

   5   P   19       9.439000    1.343737 (  0.038109) 
   5   P   20       2.002000    1.063168 (  0.209480) 
   5   P   21       0.545600    0.508232 (  0.508557) 

   6   P   22       0.151700    0.134950 (  1.000000) 

   7   P   23       0.040410    0.025826 (  1.000000) 

   8   D   24       0.550000    0.578155 (  1.000000) 

   9   D   25       0.151000    0.060203 (  1.000000) 

>and this:

>

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C         

   1   S    1    6665.000000    0.363584 (  0.000692) 
   1   S    2    1000.000000    0.674986 (  0.005329) 
   1   S    3     228.000000    1.131620 (  0.027077) 
   1   S    4      64.710000    1.653009 (  0.101718) 
   1   S    5      21.060000    1.923821 (  0.274740) 
   1   S    6       7.495000    1.447278 (  0.448564) 
   1   S    7       2.797000    0.439163 (  0.285074) 
   1   S    8       0.521500    0.006646 (  0.015204) 

   2   S    9    6665.000000   -0.154180 ( -0.000146) 
   2   S   10    1000.000000   -0.293785 ( -0.001154) 
   2   S   11     228.000000   -0.480896 ( -0.005725) 
   2   S   12      64.710000   -0.761434 ( -0.023312) 
   2   S   13      21.060000   -0.900104 ( -0.063955) 
   2   S   14       7.495000   -0.972611 ( -0.149981) 
   2   S   15       2.797000   -0.394042 ( -0.127262) 
   2   S   16       0.521500    0.478394 (  0.544529) 

   3   S   17       0.159600    0.179964 (  1.000000) 

   4   P   18       9.439000    1.343737 (  0.038109) 
   4   P   19       2.002000    1.063168 (  0.209480) 
   4   P   20       0.545600    0.508232 (  0.508557) 

   5   P   21       0.151700    0.134950 (  1.000000) 

   6   D   22       0.550000    0.578155 (  1.000000) 

   7   S   23       0.046900    0.071827 (  1.000000) 

   8   P   24       0.040410    0.025826 (  1.000000) 

   9   D   25       0.151000    0.060203 (  1.000000) 

>
>
>These are two output fragments taken from the files you attached.  
>As your jobs use guess=moread, the exact order of basis functions
>is important!
>
>
>As a result, MCSCF converged to two different solutions:

>

 ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
   1    -499.984426736    -499.984426736  0.061454 1.304E-01  1   0.0000
   2    -500.098035071      -0.113608335  0.036469 9.689E-02  1   0.0000
   3    -500.118026778      -0.019991708  0.018560 4.140E-01  1   0.0000
   4    -500.130309914      -0.012283136  0.006136 5.000E-01  1   0.0080
   5    -500.153198225      -0.022888311  0.008707 5.000E-01  1   0.0080
   6    -500.190290083      -0.037091858  0.008592 4.233E-01  1   0.0080
   7    -500.233091543      -0.042801460  0.009225 3.252E-01  1   0.0080
   8    -500.259199711      -0.026108168  0.004343 3.887E-01  1   0.0130
   9    -500.274220980      -0.015021269  0.004209 2.709E-01  1   0.0072
  10    -500.283627098      -0.009406118  0.004087 1.982E-01  1   0.0051
  11    -500.286315589      -0.002688491  0.001885 2.567E-01  1   0.0000
  12    -500.288192167      -0.001876578  0.001398 1.136E-01  1   0.0000
  13    -500.289195026      -0.001002859  0.000758 3.069E-02  1   0.0000
  14    -500.289493311      -0.000298286  0.000276 1.001E-02  1   0.0000
  15    -500.289600032      -0.000106720  0.000148 4.291E-03  1   0.0000
  16    -500.289645853      -0.000045821  0.000130 1.757E-03  1   0.0000
  17    -500.289666545      -0.000020693  0.000106 6.508E-04  1   0.0000
  18    -500.289676431      -0.000009885  0.000083 2.712E-04  1   0.0000
  19    -500.289682047      -0.000005616  0.000079 1.275E-04  1   0.0000
  20    -500.289685745      -0.000003699  0.000074 7.905E-05  1   0.0000
  21    -500.289688561      -0.000002816  0.000069 5.424E-05  1   0.0000
  22    -500.289690847      -0.000002286  0.000063 4.332E-05  1   0.0000
  23    -500.289692800      -0.000001953  0.000059 3.412E-05  1   0.0000
  24    -500.289694452      -0.000001652  0.000055 2.870E-05  1   0.0000
  25    -500.289695904      -0.000001451  0.000052 2.538E-05  1   0.0000
  26    -500.289697186      -0.000001282  0.000049 2.173E-05  1   0.0000
  27    -500.289698300      -0.000001114  0.000045 1.885E-05  1   0.0000
  28    -500.289699269      -0.000000968  0.000042 1.597E-05  1   0.0000
  29    -500.289700100      -0.000000831  0.000038 1.382E-05  1   0.0000
  30    -500.289700817      -0.000000717  0.000036 1.184E-05  1   0.0000
  31    -500.289701430      -0.000000613  0.000033 9.936E-06  1   0.0000
  32    -500.289701949      -0.000000519  0.000030 8.513E-06  1   0.0000
  33    -500.289702390      -0.000000441  0.000028 7.151E-06  1   0.0000
  34    -500.289702762      -0.000000371  0.000025 6.011E-06  1   0.0000
  35    -500.289703073      -0.000000311  0.000023 5.013E-06  1   0.0000
  36    -500.289703332      -0.000000260  0.000021 4.160E-06  1   0.0000
  37    -500.289703548      -0.000000216  0.000019 3.450E-06  1   0.0000
  38    -500.289703727      -0.000000179  0.000017 2.848E-06  1   0.0000
  39    -500.289703874      -0.000000148  0.000016 2.342E-06  1   0.0000
  40    -500.289703996      -0.000000121  0.000014 1.919E-06  1   0.0000
  41    -500.289704095      -0.000000100  0.000013 1.575E-06  1   0.0000
  42    -500.289704177      -0.000000081  0.000012 1.291E-06  1   0.0000
  43    -500.289704243      -0.000000067  0.000011 1.062E-06  1   0.0000
  44    -500.289704298      -0.000000054  0.000009 8.212E-07  1   0.0000
  45    -500.289704298       0.000000000  0.000009 8.212E-07  1   0.0000

          --------------------
          LAGRANGIAN CONVERGED
          --------------------

 FINAL MCSCF ENERGY IS     -500.2897042980 AFTER  45 ITERATIONS

>and

>

 ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
   1    -489.205741867    -489.205741867  0.883207 3.935E-01  1   0.0000
   2    -493.629517077      -4.423775210  0.505641 4.820E-01  1   0.0000
   3    -496.380172677      -2.750655600  0.268996 5.000E-01  1   1.4163
   4    -497.216248774      -0.836076096  0.218391 4.822E-01  1   0.1814
   5    -498.718587229      -1.502338455  0.176552 3.726E-01  1   0.1814
   6    -499.610051750      -0.891464521  0.102147 2.327E-01  1   0.4229
   7    -499.919292997      -0.309241247  0.048469 1.626E-01  1   0.0788
   8    -500.041342607      -0.122049610  0.022128 2.434E-01  1   0.0398
   9    -500.101607677      -0.060265070  0.022976 1.292E-01  1   0.0259
  10    -500.121009784      -0.019402107  0.009509 4.496E-01  1   0.0048
  11    -500.131692578      -0.010682794  0.002772 4.790E-01  1   0.0054
  12    -500.149958694      -0.018266116  0.006220 4.760E-01  1   0.0054
  13    -500.185980225      -0.036021531  0.011125 2.488E-01  1   0.0054
  14    -500.206840831      -0.020860606  0.005300 3.155E-01  1   0.0095
  15    -500.222180557      -0.015339726  0.006248 2.040E-01  1   0.0103
  16    -500.231078487      -0.008897929  0.002312 2.482E-01  1   0.0043
  17    -500.233911568      -0.002833081  0.001512 1.849E-01  1   0.0000
  18    -500.235179656      -0.001268088  0.001235 1.328E-01  1   0.0000
  19    -500.235554334      -0.000374678  0.000441 1.381E-01  1   0.0000
  20    -500.236171135      -0.000616801  0.000763 2.556E-01  1   0.0000
  21    -500.237558205      -0.001387070  0.000776 6.571E-02  1   0.0000
  22    -500.237956210      -0.000398004  0.000172 2.077E-03  1   0.0000
  23    -500.237969324      -0.000013115  0.000054 2.571E-05  1   0.0000
  24    -500.237969608      -0.000000283  0.000017 7.115E-07  1   0.0000
  25    -500.237969625      -0.000000017  0.000010 6.141E-08  1   0.0000
  26    -500.237969625       0.000000000  0.000010 6.141E-08  1   0.0000

          --------------------
          LAGRANGIAN CONVERGED
          --------------------

 FINAL MCSCF ENERGY IS     -500.2379696245 AFTER  26 ITERATIONS

>Naturally, MRMP2 energies are different as well.

>Hope this helps.

>Kind regards,
>Alex Granovsky
>
>
>
>
>On Tue Nov 13 '12 8:29pm, Eldar Mamin wrote
>-------------------------------------------
>>Dear Dr. Granovsky

>>I found that energy differs in FF7 and FF8(last version)in my out
>>Difference is  0.004 Hartree, input is the same in both cases.
>>My .inp and .out are attached.

>>Eldar


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