Multiwfn forum / Problem in FiPC NICS calculations

Re: Problem in FiPC NICS calculations

dummy@example.com (patrashantigopal) — Mon, 01 Sep 2025 16:11:14 +0000

Dear Prof. Lu, thank you very much for your kind help. We are grateful to you for your continuous support.

Re: Problem in FiPC NICS calculations

dummy@example.com (sobereva) — Mon, 01 Sep 2025 02:30:57 +0000

Note that using SDD for B is not good, 6-31+G(d,p) should also be applied to B. In addition, as you already specified genecp, pseudo=read is redundant.

Using revised input file, I performed calculation using G16, the output file is attached: a.out

and I didn't encounter the same problem when using the FiPC-NICS analysis in latest version of Multiwfn. Full output information is shown below for your check:

 Multiwfn -- A Multifunctional Wavefunction Analyzer
 Version 3.8(dev), update date: 2025-Aug-14
 Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
 Multiwfn official website: http://sobereva.com/multiwfn
 Multiwfn English forum: http://sobereva.com/wfnbbs
 Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
 ( Number of parallel threads:  16  Current date: 2025-09-01  Time: 10:25:19 )

 Both following papers ***MUST BE CITED IN MAIN TEXT*** if Multiwfn is used:
  Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580 (2012) DOI: 10.1002/jcc.22885
  Tian Lu, J. Chem. Phys., 161, 082503 (2024) DOI: 10.1063/5.0216272
 See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information

 Now input file path, for example, E:\Shakugan_no_Shana\Shana.mwfn
 (.wfn/wfn/wfx/fch/molden/pdb/xyz/mol2/cif/cub... see Section 2.5 of manual)
 Hint: Pressing ENTER button directly can select a file in a GUI window. To reload the past file, inputting "o". Input such as ?miku.fch can open the miku.fch in the same folder as the past file
C:\Users\sober\Desktop\a.out
 Please wait...
 Trying to load geometry from this file...
 Geometry (final, input orientation) has been loaded from this file
 Number of alpha/beta/total electrons:     181     181     362

 Loaded C:\Users\sober\Desktop\a.out successfully!

 Formula: Bq200 B1 C20 O20 Mn5      Total atoms:     246
 Molecule weight:       845.70406 Da

 "q": Exit program gracefully          "r": Load a new file
                    ************ Main function menu ************
 0 Show molecular structure and view orbitals
 1 Output all properties at a point       2 Topology analysis
 3 Output and plot specific property in a line
 4 Output and plot specific property in a plane
 5 Output and plot specific property within a spatial region (calc. grid data)
 6 Check & modify wavefunction
 7 Population analysis and calculation of atomic charges
 8 Orbital composition analysis           9 Bond order analysis
 10 Plot total DOS, PDOS, OPDOS, local DOS, COHP and photoelectron spectrum
 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
 12 Quantitative analysis of molecular surface
 13 Process grid data (No grid data is presented currently)
 14 Adaptive natural density partitioning (AdNDP) analysis
 15 Fuzzy atomic space analysis
 16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
 17 Basin analysis                       18 Electron excitation analysis
 19 Orbital localization analysis        20 Visual study of weak interaction
 21 Energy decomposition analysis        22 Conceptual DFT (CDFT) analysis
 23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
 25 Electron delocalization and aromaticity analyses
 26 Structure and geometry related analyses
 100 Other functions (Part 1)            200 Other functions (Part 2)
 300 Other functions (Part 3)
25

    ================ Delocalization and aromaticity analyses ===============
  0 Return to main menu
  1 Multicenter bond order
 -1 Multicenter bond order in NAO basis
  2 AV1245 index
  3 Iso-chemical shielding surface (ICSS)
  4 NICS_ZZ for non-planar or tilted system
  5 ELF-sigma/pi and LOL-sigma/pi
  6 Harmonic oscillator measure of aromaticity (HOMA) and Bird indices
  6a HOMAc (reparameterized HOMA)   6b HOMER (HOMA for excited states)
  7 Shannon aromaticity index
  8 Para-delocalization index (PDI)
  9 Aromatic fluctuation index (FLU) and FLU-pi
 10 Para linear response index (PLR)
 11 Information-theoretic (ITA) aromaticity index
 12 Properties of ring critical point
 13 NICS-1D scan curve map, integral NICS (INICS) and FiPC-NICS
 14 NICS-2D scan plane map
13

                ---------- NICS-1D scan and integral ----------
 0 Return
 Choose the way of defining the two end points of the line for scanning
 1 Directly input Cartesian coordinates of two end points
 2 The two end points are above and below the center of a plane fitted for specific atoms, and the line perpendicularly passes through their center
1
 Input X,Y,Z of the first end point in Angstrom, e.g. 3.2,0.1,-9.5
-0.799429    0.96579        0.115633
 Input X,Y,Z of the second end point in Angstrom, e.g. 3.2,0.1,-9.5
-0.799429    0.96579    -9.776147

 How many points evenly distributing in the scanning line? e.g. 50
 If press ENTER button directly,    99 points will be used, which is fine enough
200

 0 Exit
 1 Generate Gaussian input file for NICS-1D scanning
 2 Load Gaussian output file of NICS-1D scanning
2
 Input path of Gaussian output file of NICS-1D scanning task
 e.g. D:\Aqours\Mari\shiny.out
C:\Users\sober\Desktop\a.out
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                   ---------- Post-processing menu ----------
 -3 Invert direction of X-axis
 -2 Multiply NICS data by a factor
 -1 Select component of NICS, current: Along the scanning line
 0 Exit to main menu
 1 Plot NICS curve along the line
 2 Save image file of NICS curve along the line
 3 Export NICS curve data along the line
 4 Calculate integral of NICS along the line
 5 Find minima and maxima along NICS curve
 6 Calculate FiPC-NICS
1
 Integral of NICS component:    -76.59 ppm*Angstrom

                   ---------- Post-processing menu ----------
 -3 Invert direction of X-axis
 -2 Multiply NICS data by a factor
 -1 Select component of NICS, current: Along the scanning line
 0 Exit to main menu
 1 Plot NICS curve along the line
 2 Save image file of NICS curve along the line
 3 Export NICS curve data along the line
 4 Calculate integral of NICS along the line
 5 Find minima and maxima along NICS curve
 6 Calculate FiPC-NICS
6
 The scanning direction is found to be Z

 FiPC-NICS.txt has been generated in current folder, meaning of each column:
 Column 1: Point index
 Column 2: Scanning distance in Angstrom
 Column 3: In-plane component of NICS
 Column 4: Out-of-plane component of NICS

 FiPC-NICS is   -1.116487 ppm, at   4.182 Angstrom

Perhaps the commands you inputted in Multiwfn were incorrect.

Problem in FiPC NICS calculations

dummy@example.com (patrashantigopal) — Sun, 31 Aug 2025 03:03:21 +0000

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