Eldar Mamin
eldarmamin@gmail.com
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)
>
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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