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Thanks for your reply. So, shall I mention this aspect in the paper? If the reviewer asks specific questions on why these are not the same, then what should be the possible answer?
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***** Final results *****
*************************
Total interaction energy: -29.49 kcal/mol
Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): -59.75 kcal/mol
Exchange (E_x): -60.62 kcal/mol
Pauli repulsion (E_rep): 194.48 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep): 133.86 kcal/mol
Orbital (E_orb): -70.28 kcal/mol
DFT correlation (E_DFTc): -16.86 kcal/mol
Dispersion correction (E_dc): -16.46 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -33.32 kcal/mol
--------------- Pair and NOCV orbital information --------------
There are totally 219 NOCV pairs and 438 NOCV orbitals
NOCV orbitals with absolute eigenvalues smaller than 1.0E-03 are not shown
Note: All energies are given in kcal/mol
Pair Energy | Orbital Eigenvalue Energy | Orbital Eigenvalue Energy
1 -44.19 1 0.80351 -121.50 438 -0.80351 -66.50
2 -31.83 2 0.65991 -121.30 437 -0.65991 -73.07
3 -0.96 3 0.09553 -108.74 436 -0.09553 -98.73
4 -1.59 4 0.08974 -58.59 435 -0.08974 -40.89
5 -0.75 5 0.07281 -68.29 434 -0.07281 -58.03
6 -0.75 6 0.07007 -58.85 433 -0.07007 -48.11
7 -0.70 7 0.05577 -6.06 432 -0.05577 6.57
8 -0.53 8 0.05334 -75.56 431 -0.05334 -65.58
9 -0.44 9 0.04884 -81.33 430 -0.04884 -72.30
10 -0.40 10 0.04721 -67.80 429 -0.04721 -59.29
11 -0.39 11 0.04350 -37.89 428 -0.04350 -28.86
12 -0.32 12 0.03404 20.83 427 -0.03404 30.26
13 -0.30 13 0.03079 -11.58 426 -0.03079 -1.88
14 -0.22 14 0.02948 -18.76 425 -0.02948 -11.23
15 -0.21 15 0.02723 -24.50 424 -0.02723 -16.96
16 -0.19 16 0.02532 -9.94 423 -0.02532 -2.55
17 -0.17 17 0.02376 23.83 422 -0.02376 31.18
18 -0.13 18 0.02108 -11.86 421 -0.02108 -5.56
19 -0.12 19 0.01954 -4.65 420 -0.01954 1.55
20 -0.11 20 0.01801 -23.29 419 -0.01801 -17.24
21 -0.11 21 0.01786 -6.10 418 -0.01786 -0.08
22 -0.07 22 0.01698 -23.22 417 -0.01698 -18.90
23 -0.10 23 0.01696 36.37 416 -0.01696 42.35
24 -0.07 24 0.01473 -0.09 415 -0.01473 4.79
25 -0.07 25 0.01384 11.39 414 -0.01384 16.18
26 -0.08 26 0.01371 -3.57 413 -0.01371 2.37
27 -0.06 27 0.01197 10.78 412 -0.01197 15.58
28 -0.06 28 0.01096 17.38 411 -0.01096 22.71
29 -0.06 29 0.01067 11.75 410 -0.01067 17.74
30 -0.04 30 0.01030 45.65 409 -0.01030 49.54
31 -0.02 31 0.00791 -26.25 408 -0.00791 -23.13
32 -0.03 32 0.00766 -88.50 407 -0.00766 -84.98
33 -0.04 33 0.00752 -129.67 406 -0.00752 -124.84
34 -0.02 34 0.00734 -35.26 405 -0.00734 -32.60
35 -0.01 35 0.00573 -39.90 404 -0.00573 -37.84
36 -0.01 36 0.00572 -1.86 403 -0.00572 0.36
37 -0.01 37 0.00560 -11.59 402 -0.00560 -8.99
38 -0.01 38 0.00501 -9.29 401 -0.00501 -7.34
39 -0.01 39 0.00495 -24.03 400 -0.00495 -22.34
40 -0.01 40 0.00451 -83.17 399 -0.00451 -80.91
41 -0.01 41 0.00438 -70.06 398 -0.00438 -68.22
42 -0.01 42 0.00421 -271.73 397 -0.00421 -268.95
43 -0.00 43 0.00406 -47.50 396 -0.00406 -46.30
44 -0.01 44 0.00401 -73.39 395 -0.00401 -71.69
45 -0.01 45 0.00381 -199.98 394 -0.00381 -197.49
46 -0.01 46 0.00373 -67.57 393 -0.00373 -66.15
47 -0.00 47 0.00360 -48.41 392 -0.00360 -47.27
48 -0.00 48 0.00346 -42.06 391 -0.00346 -40.76
49 -0.01 49 0.00325 -73.76 390 -0.00325 -72.18
50 -0.02 50 0.00307 -1534.97 389 -0.00307 -1528.03
51 -0.01 51 0.00277 -476.80 388 -0.00277 -474.01
52 -0.01 52 0.00213 -1563.57 387 -0.00213 -1558.78
53 -0.00 53 0.00195 -343.97 386 -0.00195 -342.27
54 -0.01 54 0.00176 -1087.31 385 -0.00176 -1084.24
55 -0.01 55 0.00161 -2531.08 384 -0.00161 -2525.21
56 -0.01 56 0.00121 -2409.17 383 -0.00121 -2404.98
57 -0.00 57 0.00114 -1034.03 382 -0.00114 -1032.05
Sum of NOCV eigenvalues: -0.00000
Sum of pair energies: -85.33 kcal/mol
For NOCV, I am taking the fragments and final files obtained from the sobEDA calculations.
The orbital contributions obtained from the EDA analysis and the NOCV method differ. There is some difference. How to report this in paper. In general orbital contribution coming from NOCV is 6-8 kcal/mol higher than the EDA analysis.
Running on HPC system.
However, I could not find the error in the output file. Please help.
I am trying sobEDA for an extensive system. But after 7 cycles, showing some error for the fragment and exiting.
"Error encountered; please check corresponding output file! Now script exits"
225
bcd_Ia_I
C 3.744953000 2.359613000 -3.861801000
H 4.434078000 3.193084000 -4.035237000
C 3.181732000 1.842082000 -5.194755000
H 4.027373000 1.647583000 -5.863755000
C 2.411842000 0.534788000 -4.989566000
H 1.532972000 0.725448000 -4.356694000
C 3.283977000 -0.499788000 -4.283410000
H 4.113793000 -0.782634000 -4.947573000
C 3.830509000 0.097772000 -2.970747000
H 2.996088000 0.273847000 -2.284940000
C 4.865297000 -0.793837000 -2.299428000
H 4.443256000 -1.787836000 -2.147808000
H 5.745481000 -0.888473000 -2.952743000
O 2.380122000 2.809834000 -5.855452000
H 1.734742000 3.179245000 -5.223482000
O 1.999664000 -0.006433000 -6.241137000
H 1.595859000 0.709967000 -6.753767000
O 2.460090000 -1.634947000 -4.021817000
O 4.510567000 1.357023000 -3.231459000
O 5.246060000 -0.311684000 -1.010951000
H 5.667641000 0.548917000 -1.134010000
C 2.926407000 -2.937985000 -4.334801000
H 3.844168000 -2.879799000 -4.929478000
C 1.827910000 -3.662756000 -5.131072000
H 2.230742000 -4.632395000 -5.447018000
C 0.607977000 -3.939805000 -4.238113000
H 0.132634000 -2.980554000 -3.978520000
C 1.054669000 -4.625332000 -2.937041000
H 1.391261000 -5.641248000 -3.175144000
C 2.191799000 -3.872632000 -2.231712000
H 1.817449000 -2.908827000 -1.862261000
C 2.817926000 -4.647102000 -1.074962000
H 3.568363000 -4.008164000 -0.587386000
H 2.047565000 -4.901335000 -0.344713000
O 1.529460000 -2.961628000 -6.317746000
H 1.453974000 -2.008938000 -6.131407000
O -0.286531000 -4.765477000 -4.957281000
H -1.030757000 -5.011709000 -4.378537000
O -0.090499000 -4.690441000 -2.063903000
O 3.276179000 -3.645625000 -3.161104000
O 3.397909000 -5.877376000 -1.492986000
H 4.044306000 -5.672158000 -2.183533000
C -0.509893000 -5.952289000 -1.597336000
H 0.039707000 -6.747429000 -2.109333000
C -2.019310000 -6.119292000 -1.815517000
H -2.273494000 -7.152630000 -1.539062000
C -2.818048000 -5.174569000 -0.924768000
H -2.592301000 -4.137855000 -1.212543000
C -2.413587000 -5.356371000 0.537995000
H -2.745350000 -6.338361000 0.895930000
C -0.887649000 -5.242960000 0.698731000
H -0.585666000 -4.205572000 0.499323000
C -0.392242000 -5.650548000 2.084354000
H 0.688820000 -5.462124000 2.143253000
H -0.894349000 -5.047283000 2.843819000
O -2.317157000 -5.909600000 -3.192746000
H -3.282539000 -5.901369000 -3.278035000
O -4.188447000 -5.464032000 -1.158303000
H -4.743195000 -4.968382000 -0.523713000
O -3.053988000 -4.315697000 1.290586000
O -0.219037000 -6.131614000 -0.220322000
O -0.687798000 -7.008656000 2.385887000
H -0.253209000 -7.555207000 1.715613000
C -3.908233000 -4.662083000 2.357970000
H -4.031093000 -5.748088000 2.413106000
C -5.266326000 -3.971287000 2.178508000
H -5.924023000 -4.325204000 2.984451000
C -5.127287000 -2.458718000 2.291141000
H -4.506058000 -2.096674000 1.459244000
C -4.437344000 -2.084954000 3.601320000
H -5.108108000 -2.295542000 4.442629000
C -3.125299000 -2.867632000 3.790111000
H -2.392207000 -2.518162000 3.050487000
C -2.531541000 -2.731348000 5.190625000
H -1.583671000 -3.285745000 5.224678000
H -2.323046000 -1.681513000 5.409653000
O -5.823253000 -4.347292000 0.917784000
H -6.595381000 -3.779965000 0.769713000
O -6.439442000 -1.919782000 2.195014000
H -6.425212000 -0.979459000 2.458882000
O -4.170735000 -0.677857000 3.525198000
O -3.357512000 -4.282360000 3.605098000
O -3.425668000 -3.193024000 6.198601000
H -3.585196000 -4.133873000 6.039376000
C -4.525665000 0.148380000 4.613951000
H -5.036930000 -0.434587000 5.385700000
C -5.416026000 1.295372000 4.121259000
H -5.765070000 1.842284000 5.008115000
C -4.639435000 2.262051000 3.232411000
H -4.365115000 1.736460000 2.306291000
C -3.339564000 2.717215000 3.906808000
H -3.576035000 3.368276000 4.759483000
C -2.543827000 1.492429000 4.396121000
H -2.246888000 0.901518000 3.517575000
C -1.298168000 1.836563000 5.210105000
H -0.735586000 2.618131000 4.683783000
H -1.611878000 2.237038000 6.180217000
O -6.539197000 0.750789000 3.426194000
H -7.024398000 1.498845000 3.046153000
O -5.522404000 3.337488000 2.948425000
H -5.060121000 4.012072000 2.412923000
O -2.584985000 3.450439000 2.926381000
O -3.384020000 0.689977000 5.241540000
O -0.495298000 0.700239000 5.479089000
H -0.012506000 0.434954000 4.671436000
C -2.278594000 4.809192000 3.177641000
H -2.782660000 5.144129000 4.089666000
C -2.710395000 5.677924000 1.988857000
H -2.554907000 6.724711000 2.283938000
C -1.861730000 5.396330000 0.755835000
H -2.036351000 4.362445000 0.425012000
C -0.379232000 5.545497000 1.092785000
H -0.148131000 6.596931000 1.294395000
C -0.017441000 4.693992000 2.324321000
H -0.113634000 3.633772000 2.059304000
C 1.401732000 4.928133000 2.816225000
H 1.520894000 4.410700000 3.776850000
H 2.096410000 4.493116000 2.087035000
O -4.096478000 5.466506000 1.718499000
H -4.296997000 5.925239000 0.888266000
O -2.293300000 6.311146000 -0.242487000
H -1.690892000 6.264236000 -1.009067000
O 0.356406000 5.089270000 -0.054178000
O -0.903436000 5.004361000 3.420046000
O 1.627636000 6.331081000 2.955221000
H 2.502651000 6.474792000 3.335118000
C 1.304194000 5.931455000 -0.648942000
H 1.298084000 6.921838000 -0.183917000
C 1.015073000 6.030417000 -2.156383000
H 1.722930000 6.765862000 -2.571226000
C 1.232415000 4.679651000 -2.837116000
H 0.487463000 3.968976000 -2.468940000
C 2.627290000 4.121137000 -2.543815000
H 3.389815000 4.733738000 -3.047408000
C 2.892643000 4.134924000 -1.022573000
H 2.237346000 3.393833000 -0.550670000
C 4.345150000 3.830433000 -0.652899000
H 4.402687000 3.722924000 0.439084000
H 4.621019000 2.874050000 -1.099349000
O -0.317759000 6.496141000 -2.350989000
H -0.558655000 6.327907000 -3.274909000
O 0.966495000 4.790109000 -4.246007000
H 1.613545000 5.389368000 -4.650562000
O 2.660279000 2.784338000 -3.047278000
O 2.625178000 5.446449000 -0.478697000
N 5.230835000 4.884771000 -1.127908000
H 4.921098000 5.830639000 -0.931376000
C 6.561494000 4.819646000 -1.467365000
C 7.224606000 3.456223000 -1.597521000
H 6.528001000 2.698961000 -1.975126000
H 8.014581000 3.577215000 -2.344340000
C 7.851891000 2.999631000 -0.262818000
H 8.494453000 3.806032000 0.111340000
H 7.065041000 2.854075000 0.490819000
C 8.674778000 1.711300000 -0.397412000
H 8.038280000 0.899941000 -0.780323000
C 9.319185000 1.262283000 0.920893000
H 9.958046000 2.070962000 1.303783000
H 8.533578000 1.110540000 1.675566000
C 10.149483000 -0.021560000 0.790191000
H 9.509501000 -0.829284000 0.406590000
H 10.934039000 0.130822000 0.034933000
C 10.796756000 -0.470449000 2.107064000
H 10.012403000 -0.621321000 2.863342000
H 11.436839000 0.337707000 2.489942000
C 11.626845000 -1.754523000 1.977706000
H 10.986544000 -2.562689000 1.595131000
H 12.410814000 -1.603863000 1.221337000
C 12.274831000 -2.203405000 3.294265000
H 11.490880000 -2.353312000 4.051074000
H 12.915694000 -1.395340000 3.676298000
C 13.104300000 -3.487830000 3.165646000
H 12.464028000 -4.296679000 2.783969000
H 13.888855000 -3.338892000 2.409242000
C 13.752680000 -3.937415000 4.481815000
H 12.969049000 -4.086696000 5.237694000
H 14.393163000 -3.129847000 4.862992000
C 14.578958000 -5.221345000 4.343863000
H 15.027075000 -5.514004000 5.299650000
H 13.958370000 -6.056535000 3.997797000
H 15.392860000 -5.092779000 3.620328000
O 7.199747000 5.855071000 -1.651764000
H 9.458843000 1.864576000 -1.152162000
C 2.463099000 -0.290493000 4.216705000
C 1.501739000 -0.505967000 2.135653000
C 2.731009000 -0.828123000 1.543180000
C 3.858643000 -0.853222000 2.357225000
C 3.729822000 -0.591851000 3.724854000
H 2.300936000 -0.075230000 5.269655000
H 2.799189000 -1.037573000 0.484697000
H 4.823578000 -1.083587000 1.916537000
H 4.584307000 -0.618623000 4.392207000
N 0.283373000 -0.506998000 1.398066000
H -0.487332000 -0.222084000 2.002491000
S 0.203556000 0.371894000 -0.081681000
C -1.493742000 0.097514000 -0.565988000
C -2.471283000 1.026745000 -0.184195000
C -1.797602000 -1.005957000 -1.367507000
C -3.781780000 0.843131000 -0.608445000
H -2.203587000 1.883549000 0.425099000
C -3.113098000 -1.177963000 -1.791716000
H -1.021998000 -1.703642000 -1.662994000
C -4.107179000 -0.261251000 -1.417440000
H -4.558773000 1.545539000 -0.331439000
H -3.388648000 -2.017103000 -2.421665000
N -5.408386000 -0.541439000 -1.911537000
N -6.285852000 0.302686000 -1.584634000
C -7.584226000 0.041445000 -2.059352000
C -8.558669000 0.970815000 -1.699227000
C -7.945540000 -1.075326000 -2.854286000
C -9.890469000 0.815507000 -2.112751000
H -8.274180000 1.821765000 -1.091135000
C -9.249489000 -1.243485000 -3.270788000
H -7.179838000 -1.791916000 -3.128950000
C -10.243349000 -0.307238000 -2.910530000
H -9.545347000 -2.090849000 -3.880040000
O -11.488475000 -0.524842000 -3.343878000
H -12.061715000 0.209148000 -3.011987000
C -10.935508000 1.777420000 -1.746351000
O -12.115146000 1.677139000 -2.090983000
O -10.517821000 2.808133000 -0.987792000
H -11.292210000 3.368960000 -0.811712000
O 1.097739000 -0.316295000 -1.019366000
O 0.398077000 1.808024000 0.175669000
N 1.368650000 -0.227175000 3.438147000
2
0 1
1-183
0 1
184-225
Dear Tian Lu,
Thank you very much for your reply. I really like Multiwfn, I have cited Multiwfn in my previous paper. It would be more useful if you can add ETS-NOCV calculation in this software because only ADF can do this calculation. Further, it would be more useful if it can produce high-resolution graphics.
With best regards,
Shanti
Dear Admin,
While reporting the results of the GCDA analysis I want to tally the results with some references which have used Multiwfn. I shall be very helpful if you kindly give me some references. Moreover, do I need to multiply the values of d and b with 2 to adjust the values with Frenking and coworkers? How Prof. Frenking responded to your method (I am just curious since he is the developer of the method)?
Looking forward.
Best regards,
Shanti
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