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#1 Re: Multiwfn and wavefunction analysis » Problem in MCI calculation with NAO basis » 2025-09-11 13:59:24
Still, an error is coming. 
#2 Multiwfn and wavefunction analysis » Problem in MCI calculation with NAO basis » 2025-09-04 09:50:57
- patrashantigopal
- Replies: 3
Unable to calculate MCI on the NAO basis. Here is the input:
%chk=In_Mn5_EDDB.chk
%mem=10GB
%nprocshared=16
# rb3lyp/def2tzvp pop=nbo7read
In_Mn5_EDDB
-2 1
In 0.00005000 0.06079400 0.02957300
Mn 1.64018400 2.12543500 -0.15045300
Mn -1.62674000 2.13583500 -0.14858000
Mn -2.44366500 -0.87935400 0.49406600
Mn -0.00740500 -2.48833500 -0.69715700
Mn 2.43762700 -0.89380800 0.49592800
C 1.51931600 1.81111400 -1.95335300
O 1.51749700 1.68408200 -3.10499500
C 1.57745400 2.21933300 1.68455600
O 1.57825800 2.33887300 2.83848900
C 3.41154900 2.25448600 -0.27969300
O 4.54882500 2.45100900 -0.43512600
C 1.45751300 3.88804900 -0.34377400
O 1.48545800 5.04581400 -0.46287500
C -1.43268400 3.89760700 -0.33850800
O -1.45305300 5.05581700 -0.45482400
C -1.56342700 2.22651600 1.68655000
O -1.56341400 2.34438700 2.84064900
C -3.39722900 2.27672500 -0.27756500
O -4.53316700 2.48102800 -0.43277500
C -1.50788600 1.82320000 -1.95191200
O -1.50684000 1.69743800 -3.10370700
C -1.77109000 -0.80722200 2.19451200
O -1.46013200 -0.78997300 3.31083800
C -3.02636800 -2.54126500 0.76826200
O -3.48122400 -3.58424700 1.01486000
C -3.96473500 -0.16078900 1.08431800
O -4.97908900 0.19951800 1.52769700
C -2.90799800 -0.82989400 -1.28930700
O -3.26245100 -0.83075100 -2.39372200
C -1.30755000 -3.55424400 -1.29197800
O -2.08752200 -4.29050800 -1.74498200
C -0.00992500 -3.13304700 1.03043200
O -0.01163700 -3.59508100 2.09503100
C 1.28739600 -3.56139700 -1.29077000
O 2.06375800 -4.30198500 -1.74293400
C -0.00454600 -1.57070500 -2.27950300
O -0.00311700 -1.06896800 -3.32534800
C 2.90391700 -0.84852300 -1.28707500
O 3.25934900 -0.85232600 -2.39116500
C 3.00982800 -2.55907800 0.77199700
O 3.45786100 -3.60474100 1.01972100
C 3.96233300 -0.18389200 1.08726400
O 4.97822100 0.17091500 1.53157200
C 1.76400000 -0.81585000 2.19567900
O 1.45221000 -0.79529300 3.31172800
$NBO FILE=In_Mn5_EDDB DMNAO=W49 $END
#3 Re: Multiwfn and wavefunction analysis » Problem in FiPC NICS calculations » 2025-09-01 16:11:14
Dear Prof. Lu, thank you very much for your kind help. We are grateful to you for your continuous support.
#4 Multiwfn and wavefunction analysis » Problem in FiPC NICS calculations » 2025-08-31 03:03:21
- patrashantigopal
- Replies: 2
The following error message is coming:
This function is only available when scanning direction is X or Y or Z
Press ENTER button to return
Here is the input file:
# nmr=giao b3lyp/genecp geom=connectivity pseudo=read
template file
-2 1
Mn 2.367058 0.629659 -0.348891
Mn -0.022054 2.302925 0.000192
Mn -2.381648 0.586113 0.350355
Mn -1.218523 -1.784851 -0.815729
Mn 1.256843 -1.766317 0.813264
C 2.175355 0.080667 -2.093762
O 2.261402 -0.219111 -3.207277
C 2.556396 1.145828 1.415272
O 2.782882 1.476274 2.503056
C 3.920558 -0.237535 -0.323197
O 4.975927 -0.729519 -0.360722
C 3.159136 2.088883 -0.993936
O 3.770357 2.96477 -1.459599
C 1.201581 3.580003 0.233763
O 1.904109 4.480153 0.467599
C -0.211087 2.236939 1.829486
O -0.316783 2.328472 2.979763
C -1.271957 3.555122 -0.230161
O -1.992718 4.441291 -0.461919
C 0.166366 2.244885 -1.829365
O 0.270905 2.340149 -2.979397
C -2.178948 0.041348 2.095456
O -2.259934 -0.259045 3.20925
C -3.916707 -0.312616 0.323793
O -4.962047 -0.825678 0.360682
C -3.204309 2.027981 0.994978
O -3.834505 2.890766 1.459944
C -2.580439 1.099508 -1.413644
O -2.81347 1.4266 -2.501113
C -2.791922 -2.002248 -1.631055
O -3.77776 -2.204744 -2.218113
C -1.901336 -2.451607 0.766295
O -2.385669 -2.961304 1.689687
C -0.633632 -3.389569 -1.334203
O -0.35327 -4.455336 -1.712447
C -0.693466 -0.980298 -2.371699
O -0.521009 -0.546 -3.430441
C 1.955196 -2.419309 -0.767873
O 2.450623 -2.918247 -1.691082
C 0.7046 -3.383289 1.330379
O 0.445078 -4.454596 1.707439
C 2.832763 -1.950473 1.631548
O 3.821516 -2.13195 2.220516
C 0.710828 -0.974952 2.369165
O 0.526514 -0.546132 3.428056
B 0.005414 0.008333 -0.003649
Bq -0.799429 0.96579 0.115633
Bq -0.799429 0.96579 0.065925
Bq -0.799429 0.96579 0.016218
Bq -0.799429 0.96579 -0.03349
Bq -0.799429 0.96579 -0.083197
Bq -0.799429 0.96579 -0.132905
Bq -0.799429 0.96579 -0.182612
Bq -0.799429 0.96579 -0.232319
Bq -0.799429 0.96579 -0.282027
Bq -0.799429 0.96579 -0.331734
Bq -0.799429 0.96579 -0.381442
Bq -0.799429 0.96579 -0.431149
Bq -0.799429 0.96579 -0.480857
Bq -0.799429 0.96579 -0.530564
Bq -0.799429 0.96579 -0.580271
Bq -0.799429 0.96579 -0.629979
Bq -0.799429 0.96579 -0.679686
Bq -0.799429 0.96579 -0.729394
Bq -0.799429 0.96579 -0.779101
Bq -0.799429 0.96579 -0.828809
Bq -0.799429 0.96579 -0.878516
Bq -0.799429 0.96579 -0.928223
Bq -0.799429 0.96579 -0.977931
Bq -0.799429 0.96579 -1.027638
Bq -0.799429 0.96579 -1.077346
Bq -0.799429 0.96579 -1.127053
Bq -0.799429 0.96579 -1.176761
Bq -0.799429 0.96579 -1.226468
Bq -0.799429 0.96579 -1.276176
Bq -0.799429 0.96579 -1.325883
Bq -0.799429 0.96579 -1.37559
Bq -0.799429 0.96579 -1.425298
Bq -0.799429 0.96579 -1.475005
Bq -0.799429 0.96579 -1.524713
Bq -0.799429 0.96579 -1.57442
Bq -0.799429 0.96579 -1.624128
Bq -0.799429 0.96579 -1.673835
Bq -0.799429 0.96579 -1.723542
Bq -0.799429 0.96579 -1.77325
Bq -0.799429 0.96579 -1.822957
Bq -0.799429 0.96579 -1.872665
Bq -0.799429 0.96579 -1.922372
Bq -0.799429 0.96579 -1.97208
Bq -0.799429 0.96579 -2.021787
Bq -0.799429 0.96579 -2.071495
Bq -0.799429 0.96579 -2.121202
Bq -0.799429 0.96579 -2.170909
Bq -0.799429 0.96579 -2.220617
Bq -0.799429 0.96579 -2.270324
Bq -0.799429 0.96579 -2.320032
Bq -0.799429 0.96579 -2.369739
Bq -0.799429 0.96579 -2.419447
Bq -0.799429 0.96579 -2.469154
Bq -0.799429 0.96579 -2.518861
Bq -0.799429 0.96579 -2.568569
Bq -0.799429 0.96579 -2.618276
Bq -0.799429 0.96579 -2.667984
Bq -0.799429 0.96579 -2.717691
Bq -0.799429 0.96579 -2.767399
Bq -0.799429 0.96579 -2.817106
Bq -0.799429 0.96579 -2.866813
Bq -0.799429 0.96579 -2.916521
Bq -0.799429 0.96579 -2.966228
Bq -0.799429 0.96579 -3.015936
Bq -0.799429 0.96579 -3.065643
Bq -0.799429 0.96579 -3.115351
Bq -0.799429 0.96579 -3.165058
Bq -0.799429 0.96579 -3.214766
Bq -0.799429 0.96579 -3.264473
Bq -0.799429 0.96579 -3.31418
Bq -0.799429 0.96579 -3.363888
Bq -0.799429 0.96579 -3.413595
Bq -0.799429 0.96579 -3.463303
Bq -0.799429 0.96579 -3.51301
Bq -0.799429 0.96579 -3.562718
Bq -0.799429 0.96579 -3.612425
Bq -0.799429 0.96579 -3.662132
Bq -0.799429 0.96579 -3.71184
Bq -0.799429 0.96579 -3.761547
Bq -0.799429 0.96579 -3.811255
Bq -0.799429 0.96579 -3.860962
Bq -0.799429 0.96579 -3.91067
Bq -0.799429 0.96579 -3.960377
Bq -0.799429 0.96579 -4.010085
Bq -0.799429 0.96579 -4.059792
Bq -0.799429 0.96579 -4.109499
Bq -0.799429 0.96579 -4.159207
Bq -0.799429 0.96579 -4.208914
Bq -0.799429 0.96579 -4.258622
Bq -0.799429 0.96579 -4.308329
Bq -0.799429 0.96579 -4.358037
Bq -0.799429 0.96579 -4.407744
Bq -0.799429 0.96579 -4.457451
Bq -0.799429 0.96579 -4.507159
Bq -0.799429 0.96579 -4.556866
Bq -0.799429 0.96579 -4.606574
Bq -0.799429 0.96579 -4.656281
Bq -0.799429 0.96579 -4.705989
Bq -0.799429 0.96579 -4.755696
Bq -0.799429 0.96579 -4.805404
Bq -0.799429 0.96579 -4.855111
Bq -0.799429 0.96579 -4.904818
Bq -0.799429 0.96579 -4.954526
Bq -0.799429 0.96579 -5.004233
Bq -0.799429 0.96579 -5.053941
Bq -0.799429 0.96579 -5.103648
Bq -0.799429 0.96579 -5.153356
Bq -0.799429 0.96579 -5.203063
Bq -0.799429 0.96579 -5.25277
Bq -0.799429 0.96579 -5.302478
Bq -0.799429 0.96579 -5.352185
Bq -0.799429 0.96579 -5.401893
Bq -0.799429 0.96579 -5.4516
Bq -0.799429 0.96579 -5.501308
Bq -0.799429 0.96579 -5.551015
Bq -0.799429 0.96579 -5.600722
Bq -0.799429 0.96579 -5.65043
Bq -0.799429 0.96579 -5.700137
Bq -0.799429 0.96579 -5.749845
Bq -0.799429 0.96579 -5.799552
Bq -0.799429 0.96579 -5.84926
Bq -0.799429 0.96579 -5.898967
Bq -0.799429 0.96579 -5.948675
Bq -0.799429 0.96579 -5.998382
Bq -0.799429 0.96579 -6.048089
Bq -0.799429 0.96579 -6.097797
Bq -0.799429 0.96579 -6.147504
Bq -0.799429 0.96579 -6.197212
Bq -0.799429 0.96579 -6.246919
Bq -0.799429 0.96579 -6.296627
Bq -0.799429 0.96579 -6.346334
Bq -0.799429 0.96579 -6.396041
Bq -0.799429 0.96579 -6.445749
Bq -0.799429 0.96579 -6.495456
Bq -0.799429 0.96579 -6.545164
Bq -0.799429 0.96579 -6.594871
Bq -0.799429 0.96579 -6.644579
Bq -0.799429 0.96579 -6.694286
Bq -0.799429 0.96579 -6.743994
Bq -0.799429 0.96579 -6.793701
Bq -0.799429 0.96579 -6.843408
Bq -0.799429 0.96579 -6.893116
Bq -0.799429 0.96579 -6.942823
Bq -0.799429 0.96579 -6.992531
Bq -0.799429 0.96579 -7.042238
Bq -0.799429 0.96579 -7.091946
Bq -0.799429 0.96579 -7.141653
Bq -0.799429 0.96579 -7.19136
Bq -0.799429 0.96579 -7.241068
Bq -0.799429 0.96579 -7.290775
Bq -0.799429 0.96579 -7.340483
Bq -0.799429 0.96579 -7.39019
Bq -0.799429 0.96579 -7.439898
Bq -0.799429 0.96579 -7.489605
Bq -0.799429 0.96579 -7.539312
Bq -0.799429 0.96579 -7.58902
Bq -0.799429 0.96579 -7.638727
Bq -0.799429 0.96579 -7.688435
Bq -0.799429 0.96579 -7.738142
Bq -0.799429 0.96579 -7.78785
Bq -0.799429 0.96579 -7.837557
Bq -0.799429 0.96579 -7.887265
Bq -0.799429 0.96579 -7.936972
Bq -0.799429 0.96579 -7.986679
Bq -0.799429 0.96579 -8.036387
Bq -0.799429 0.96579 -8.086094
Bq -0.799429 0.96579 -8.135802
Bq -0.799429 0.96579 -8.185509
Bq -0.799429 0.96579 -8.235217
Bq -0.799429 0.96579 -8.284924
Bq -0.799429 0.96579 -8.334631
Bq -0.799429 0.96579 -8.384339
Bq -0.799429 0.96579 -8.434046
Bq -0.799429 0.96579 -8.483754
Bq -0.799429 0.96579 -8.533461
Bq -0.799429 0.96579 -8.583169
Bq -0.799429 0.96579 -8.632876
Bq -0.799429 0.96579 -8.682584
Bq -0.799429 0.96579 -8.732291
Bq -0.799429 0.96579 -8.781998
Bq -0.799429 0.96579 -8.831706
Bq -0.799429 0.96579 -8.881413
Bq -0.799429 0.96579 -8.931121
Bq -0.799429 0.96579 -8.980828
Bq -0.799429 0.96579 -9.030536
Bq -0.799429 0.96579 -9.080243
Bq -0.799429 0.96579 -9.12995
Bq -0.799429 0.96579 -9.179658
Bq -0.799429 0.96579 -9.229365
Bq -0.799429 0.96579 -9.279073
Bq -0.799429 0.96579 -9.32878
Bq -0.799429 0.96579 -9.378488
Bq -0.799429 0.96579 -9.428195
Bq -0.799429 0.96579 -9.477902
Bq -0.799429 0.96579 -9.52761
Bq -0.799429 0.96579 -9.577317
Bq -0.799429 0.96579 -9.627025
Bq -0.799429 0.96579 -9.676732
Bq -0.799429 0.96579 -9.72644
Bq -0.799429 0.96579 -9.776147
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C O 0
6-31+G(d,p)
****
Mn B 0
SDD
****
Mn 0
SDD
#5 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-09-18 03:40:40
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?
#6 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-09-17 11:44:51
*************************
***** 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
#7 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-09-17 11:41:28
For NOCV, I am taking the fragments and final files obtained from the sobEDA calculations.
#8 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-09-17 11:31:28
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.
#9 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-08-25 02:52:34
Running on HPC system.
#10 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-08-25 02:31:02
However, I could not find the error in the output file. Please help.
#11 Re: Multiwfn and wavefunction analysis » EDA with Multiwfn » 2024-08-25 02:29:59
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
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C 2.817926000 -4.647102000 -1.074962000
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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
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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
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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
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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
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O -3.384020000 0.689977000 5.241540000
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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
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H -0.148131000 6.596931000 1.294395000
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H -0.113634000 3.633772000 2.059304000
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H 1.520894000 4.410700000 3.776850000
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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
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C 1.304194000 5.931455000 -0.648942000
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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
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C -10.935508000 1.777420000 -1.746351000
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H -11.292210000 3.368960000 -0.811712000
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2
0 1
1-183
0 1
184-225
#12 Re: Multiwfn and wavefunction analysis » How to report the GCDA results in publication? » 2019-03-24 22:47:41
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
#13 Multiwfn and wavefunction analysis » How to report the GCDA results in publication? » 2019-03-23 19:58:02
- patrashantigopal
- Replies: 3
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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