Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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This is an example
! CCSD cc-pVTZ tightSCF
%mdci
Density unrelaxed
NatOrbs true
end
* xyz 0 1
C 0.00000000 0.00000000 0.56221070
H 0.00000000 -0.92444774 1.10110546
H -0.00000000 0.92444774 1.10110546
O 0.00000000 0.00000000 -0.69618936
*After running it, you will have .mdci.nat file, changing its suffix to .ccnat.gbw, and then use orca_2mkl to convert it to .ccnat.molden file. This file records CCSD natural orbitals and can be directly loaded into Multiwfn to perform various wavefunction analyses. You do not need to use (1000--->98).
The easiest way of obtaining something like NOO is performing finite-temperature DFT calculation in ORCA, the cost is nearly the same as common DFT.
Also you can use the MDCI code in ORCA to obtain CCSD unrelaxed density (or density corresponding to CCD with orbital optimization) to yield NOO, the efficiency is much higher than the AUTOCI-CCSD while the accuracy is not much poorer than the CCSD relaxed density. Alternatively, using Gaussian to yield CCSD relaxed density, it is not quite expensive for your system.
By the way, I don't know what is your purpose of obtaining NOO, in most cases you can use an inexpensive basis set for this purpose, e.g. using def-TZVP instead of cc-pVTZ, is usually enough.
Using autoci-CCSD even for a small system (~20 atoms) is still extremely expensive. Without strong reasons, I don't suggest performing this task.
If in the actual situation the anionic dye is able to tightly bind counterion (strictly speaking, this can be confirmed by molecular dynamics simulation), your treatment is fully physically sound.
I suggest checking what is the nature of the low-energy transitions (>1000 nm) using hole-electron analysis in Multiwfn, which can provide valuable physical insight.
Also, don't forget to confirm that the reference state wavefunction is stable.
Dear Alex,
Please search ESPiso_eV.txt in Multiwfn manual, you will find using ESPiso_eV.bat and ESPiso_eV.txt instead of ESPiso.bat and ESPiso.txt will make the ESP map use eV as the unit. Similarly, you can duplicate ESPiso_eV.txt as ESPiso_kcal.txt file, in which you modify 27.2114 to 627.51, and create ESPiso_kcal.bat script to run Multiwfn according to the commands in the file. Then the unit in the ESP map plotted by VMD will be kcal/mol, and you can correspondingly modify the upper/lower limits of coloring scale and color bar.
Best,
Tian
Multiwfn can load configurational coefficients from either ORCA output file or json file. As stated in the prompt, because current TDDFT calculation is based on an open-shell reference state (doublet ground state), Multiwfn cannot load coefficients from the json file despite you provided it (because current version of ORCA has a bug in outputting json file) but automatically load coefficients from ORCA output file. In this case, the analysis result may be inaccurate with "TDA false"
It is expected that next release of ORCA revision will solve this bug, at that time, I will update Multiwfn, then this difficulty will be perfectly solved.
Dear Tian,
For some large system, the "! autoci-CCSD(T) cc-pvtz verytightSCF" encounters problem when trying to compute "T-correction". Can we use ! autoci-CCSD cc-pvtz verytightSCF" instead with Orca 6.1.1? The main purpose is only to compute natural orbital occupancies.Sincerely,
Saeed
CCSD orbital occupancies are good enough, using CCSD(T) doesn't bring any evident advantage.
Dear Marcos,
I can normally run the calculation using your files on my RockyLinux 10 computer with Multiwfn 2026.6.2. Using 96 cores, the calculation is finished in about half a minute. All outputted information is given below:
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 2026.6.2 (release date is the same as version name)
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: 96 Current date: 2026-06-17 Time: 23:59:38 )
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:\Strawberry_Panic\Chikaru_Minamoto.mwfn
(.mwfn/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
esp_0.molden.input
Please wait...
Loading various information of the wavefunction
This file is recognized to be generated by ORCA because there is "orca" word in title line. Special treatments are applied...
Loading basis set definition...
All D basis functions are spherical harmonic type
Loading orbitals...
The actual number of orbitals read: 470
Converting basis function information to GTF information...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix...
Generating overlap matrix...
Total/Alpha/Beta electrons: 260.0000 130.0000 130.0000
Net charge: -4.00000 Expected multiplicity: 1
Atoms: 43, Basis functions: 470, GTFs: 988
This is a restricted single-determinant wavefunction
Orbitals from 1 to 130 are occupied
Loaded esp_0.molden.input successfully!
Formula: H12 C10 N5 O13 P3 Total atoms: 43
Molecule weight: 503.14971 Da
Point group: C1
"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)
7
NOTE: There is a review comprehensively introducing various atomic charges:
Tian Lu, Qinxue Chen, Partial Charges, In Exploring Chemical Concepts Through T
heory and Computation. WILEY-VCH GmbH: Weinheim (2024); pp. 161-187. DOI: 10.10
02/9783527843435.ch6
============== Population analysis and atomic charges ==============
-2 Calculate interaction energy between fragments based on atomic charges
-1 Define fragment
0 Return
1 Hirshfeld atomic charge
2 Voronoi deformation density (VDD) atom population
5 Mulliken atom & basis function population analysis
6 Lowdin atom & basis function population analysis
7 Modified Mulliken atom population defined by Ros & Schuit (SCPA)
8 Modified Mulliken atom population defined by Stout & Politzer
9 Modified Mulliken atom population defined by Bickelhaupt
10 Becke atomic charge with atomic dipole moment correction
11 Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)
12 CHELPG ESP fitting atomic charge
13 Merz-Kollmann (MK) ESP fitting atomic charge
14 AIM atomic charge
15 Hirshfeld-I atomic charge
16 CM5 atomic charge -16 Generate 1.2*CM5 atomic charge
17 Electronegativity Equalization Method (EEM) atomic charge
18 Restrained ElectroStatic Potential (RESP) atomic charge
19 Gasteiger (PEOE) charge
20 Minimal Basis Iterative Stockholder (MBIS) charge
18
------------ Calculation of RESP charges ------------
-1 Load list of conformer and weights from external file
0 Return
1 Start standard two-stage RESP fitting calculation
2 Start one-stage ESP fitting calculation with constraints
3 Set method and parameters for distributing fitting points, current: MK
4 Set hyperbolic penalty and various other running parameters
5 Set equivalence constraint in fitting, current: H in CH2 and CH3
6 Set charge constraint in fitting, current: No constraint
7 Set the way of determining connectivity, current: Guess from bond length
8 Toggle if loading fitting points and ESP values from Gaussian output file of pop=MK/CHELPG task with IOp(6/33=2) during the calculation, current: No
9 Load additional fitting centers, current: None
10 Choose the atomic radii used in fitting, current: Automatic
11 Choose ESP type, current: Nuclear + Electronic
-1
Input path of the file containing conformer list, e.g. C:\conflist.txt
confs_weights
There are 5 conformers
Sum of weights: 1.000000
------------ Calculation of RESP charges ------------
-1 Reload list of conformers from external file, current: 5 conformers
0 Return
1 Start standard two-stage RESP fitting calculation
2 Start one-stage ESP fitting calculation with constraints
3 Set method and parameters for distributing fitting points, current: MK
4 Set hyperbolic penalty and various other running parameters
5 Set equivalence constraint in fitting, current: H in CH2 and CH3
6 Set charge constraint in fitting, current: No constraint
7 Set the way of determining connectivity, current: Guess from bond length
8 Toggle if loading fitting points and ESP values from Gaussian output file of pop=MK/CHELPG task with IOp(6/33=2) during the calculation, current: No
9 Load additional fitting centers, current: None
10 Choose the atomic radii used in fitting, current: Automatic
11 Choose ESP type, current: Nuclear + Electronic
5
Please select options 1~3. You can also use options 10 or 11 to generate file containing equivalence constraint, which can then be utilized by option 1
Note: For standard two-stage RESP fitting, options 0 and 1 only take effect for the first stage
0 No equivalence constraint will be imposed
1 Load equivalence constraint setting from external plain text file
2 Constraint H in each =CH2, -CH2-, CH3 to be equivalent in one-stage fitting
10 Export equivalence constraint corresponding to "H in each =CH2, -CH2-, CH3" to eqvcons_H.txt in current folder
11 Generate equivalence constraint according to point group of global or local geometry and write to eqvcons_PG.txt in current folder
1
Input path of the plain text file, e.g. C:\eqvcons.txt
If pressing ENTER button directly, eqvcons.txt in current folder will be loaded
eqvcons.txt
OK, equivalence constraint will be loaded from it during calculation
------------ Calculation of RESP charges ------------
-1 Reload list of conformers from external file, current: 5 conformers
0 Return
1 Start standard two-stage RESP fitting calculation
2 Start one-stage ESP fitting calculation with constraints
3 Set method and parameters for distributing fitting points, current: MK
4 Set hyperbolic penalty and various other running parameters
5 Set equivalence constraint in fitting, current: Customized
6 Set charge constraint in fitting, current: No constraint
7 Set the way of determining connectivity, current: Guess from bond length
8 Toggle if loading fitting points and ESP values from Gaussian output file of pop=MK/CHELPG task with IOp(6/33=2) during the calculation, current: No
9 Load additional fitting centers, current: None
10 Choose the atomic radii used in fitting, current: Automatic
11 Choose ESP type, current: Nuclear + Electronic
1
Atomic radii used:
Element:H vdW radius (Angstrom): 1.200
Element:C vdW radius (Angstrom): 1.500
Element:N vdW radius (Angstrom): 1.500
Element:O vdW radius (Angstrom): 1.400
Element:P vdW radius (Angstrom): 1.800
Generating fitting points and calculate ESP for conformer 1
Number of MK fitting points used: 23208
Initializing LIBRETA library (fast version) for ESP evaluation ...
LIBRETA library has been successfully initialized!
NOTE: The ESP evaluation code based on LIBRETA library is being used. Please cite Multiwfn original papers (J. Comput. Chem., 33, 580-592 (2012) and J. Chem. Phys., 161, 082503 (2024)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn (Phys. Chem. Chem. Phys., 23, 20323 (2021))
Progress: [##################################################] 100.0 % \
Generating fitting points and calculate ESP for conformer 2
Number of MK fitting points used: 22932
Initializing LIBRETA library (fast version) for ESP evaluation ...
LIBRETA library has been successfully initialized!
NOTE: The ESP evaluation code based on LIBRETA library is being used. Please cite Multiwfn original papers (J. Comput. Chem., 33, 580-592 (2012) and J. Chem. Phys., 161, 082503 (2024)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn (Phys. Chem. Chem. Phys., 23, 20323 (2021))
Progress: [##################################################] 100.0 % /
Generating fitting points and calculate ESP for conformer 3
Number of MK fitting points used: 24706
Initializing LIBRETA library (fast version) for ESP evaluation ...
LIBRETA library has been successfully initialized!
NOTE: The ESP evaluation code based on LIBRETA library is being used. Please cite Multiwfn original papers (J. Comput. Chem., 33, 580-592 (2012) and J. Chem. Phys., 161, 082503 (2024)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn (Phys. Chem. Chem. Phys., 23, 20323 (2021))
Progress: [##################################################] 100.0 % \
Generating fitting points and calculate ESP for conformer 4
Number of MK fitting points used: 23186
Initializing LIBRETA library (fast version) for ESP evaluation ...
LIBRETA library has been successfully initialized!
NOTE: The ESP evaluation code based on LIBRETA library is being used. Please cite Multiwfn original papers (J. Comput. Chem., 33, 580-592 (2012) and J. Chem. Phys., 161, 082503 (2024)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn (Phys. Chem. Chem. Phys., 23, 20323 (2021))
Progress: [##################################################] 100.0 % /
Generating fitting points and calculate ESP for conformer 5
Number of MK fitting points used: 22904
Initializing LIBRETA library (fast version) for ESP evaluation ...
LIBRETA library has been successfully initialized!
NOTE: The ESP evaluation code based on LIBRETA library is being used. Please cite Multiwfn original papers (J. Comput. Chem., 33, 580-592 (2012) and J. Chem. Phys., 161, 082503 (2024)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn (Phys. Chem. Chem. Phys., 23, 20323 (2021))
Progress: [##################################################] 100.0 % \
Reloading the first file when Multiwfn boots up...
No charge constraint is imposed in this stage
Loading equivalence constraint setting from eqvcons.txt
Atom equivalence constraint imposed in this fitting stage:
Constraint 1: 14(O ) 18(O )
Constraint 2: 15(O ) 19(O )
Constraint 3: 16(O ) 20(O ) 24(O )
Constraint 4: 32(H ) 33(H )
**** Stage 1: RESP fitting under weak hyperbolic penalty
Convergence criterion: 0.0000010000
Hyperbolic restraint strength (a): 0.000500 Tightness (b): 0.100000
Iter: 1 Maximum charge variation: 1.5077332405
Iter: 2 Maximum charge variation: 0.1107636558
Iter: 3 Maximum charge variation: 0.0039944874
Iter: 4 Maximum charge variation: 0.0001558212
Iter: 5 Maximum charge variation: 0.0000063158
Iter: 6 Maximum charge variation: 0.0000002668
Successfully converged!
**** Stage 2: RESP fitting under strong hyperbolic penalty
Atom equivalence constraint imposed in this fitting stage:
Constraint 1: 32(H ) 33(H )
Fitting objects: sp3 carbons, methyl carbons and hydrogens attached to them
Indices of these atoms:
4C 32H 33H 6C 34H 8C 35H 10C 36H 12C
37H
Convergence criterion: 0.0000010000
Hyperbolic restraint strength (a): 0.001000 Tightness (b): 0.100000
Iter: 1 Maximum charge variation: 1.5345257854
Iter: 2 Maximum charge variation: 0.0125232048
Iter: 3 Maximum charge variation: 0.0001932288
Iter: 4 Maximum charge variation: 0.0000027221
Iter: 5 Maximum charge variation: 0.0000000376
Successfully converged!
Center Charge
1(P ) 1.4135630800
2(P ) 1.4241920085
3(P ) 1.3536680793
4(C ) 0.3760715582
5(O ) -0.6307782017
6(C ) 0.2527058666
7(O ) -0.7174906128
8(C ) 0.6780984537
9(O ) -0.9591365413
10(C ) 0.1435696375
11(O ) -0.9245005823
12(C ) 0.8770431354
13(N ) -1.0284259720
14(O ) -0.8952224744
15(O ) -0.8323241779
16(O ) -0.9465635221
17(C ) 0.5937863633
18(O ) -0.8952224744
19(O ) -0.8323241779
20(O ) -0.9465635221
21(N ) -0.7645206376
22(O ) -0.6580604115
23(O ) -0.5547605926
24(O ) -0.9465635221
25(C ) 0.7500835753
26(C ) -0.4617961113
27(C ) 1.4542593076
28(N ) -1.5345257854
29(N ) -0.6146215415
30(C ) 0.6056978690
31(N ) -0.6829891638
32(H ) -0.0477356295
33(H ) -0.0477356295
34(H ) -0.0545910770
35(H ) -0.1429844986
36(H ) 0.0232647432
37(H ) -0.1020603051
38(H ) 0.0253107478
39(H ) 0.0229862788
40(H ) 0.5191095206
41(H ) 0.5865250363
42(H ) 0.5380987896
43(H ) 0.5834631134
Sum of charges: -4.0000000000
Conformer: 1 RMSE: 0.004924 RRMSE: 0.012598
Conformer: 2 RMSE: 0.005126 RRMSE: 0.013223
Conformer: 3 RMSE: 0.007300 RRMSE: 0.019247
Conformer: 4 RMSE: 0.005913 RRMSE: 0.014901
Conformer: 5 RMSE: 0.008026 RRMSE: 0.020533
Weighted RMSE: 0.005650 Weighted RRMSE 0.014530
Note: Because present calculation involves multiple conformers, the result cannot be exported to .chg fileSo I still believe Multiwfn was not fully configurated on your system. I also provide relevant settings in my ~/.bashrc file here:
ulimit -s unlimited
export OMP_STACKSIZE=200M
export PATH=$PATH:/sob/Multiwfn_xxx_bin_Linux
export Multiwfnpath=/sob/Multiwfn_xxx_bin_LinuxBest regards,
Tian
Dear Marcos,
Please first check if Multiwfn has been fully correctly installed, see Section 2.1.2 of Multiwfn manual.
If the installation is completely correct, please send me your ORCA input file, output file, and molden file of any conformer via E-mail, I will check the reason. Please don't worry about Nval.txt, it is automatically generated by the script and correct for def2-TZVP, which is used to perform SP calculation by the script.
Best regards,
Tian
Dear Saeed,
ORCA is unable to generate wavefunction at DLPNO-CCSD(T) level, so it is not possible to perform wavefunction analysis at this level.
Best,
Tian
When you directly pressing ENTER button, Multiwfn will try to find tddft2.out and tddft2.log from current folder, because they are not in current folder, Multiwfn cannot find it. See following information from the second page of Multiwfn manual on what is current folder:
8. The so-called “current folder” in this manual and in prompts of Multiwfn refers to the path where you are invoking Multiwfn. If you boot up Multiwfn by clicking the icon of executable file in Windows platform, the “current folder” is the folder containing Multiwfn executable file. In the case of command-line mode, if you are in “D:\study\” directory when invoking Multiwfn, then “D:\study\” is “current directory”.
Please put the file into current folder and retry. Alternatively, directly inputting correct full path of your ORCA output file, then Multiwfn must be able to find it.
In addition, your use of tddft2.json is incorrect. After successfully loading tddft2.out, if Multiwfn finds there is tddft2.json in current folder, Multiwfn will automatically use it.
A Multiwfn user asked me if wB97XD is suitable for calculation of delocalization index using Multiwfn and its comparison with GGA and hybrid-GGA functionals. My reply is also provided here, which may be also useful for other Multiwfn users.
---------
wB97XD is a very reasonable choice. Its improvement of representation of wavefunction over (meta-)GGA and common hybrid (meta-)GGA depends on the specific functional and the system.
When a (meta-)(hybrid-)GGA shows evident delocalization error (also known as self-interaction error, SIE) for a system, the improvement of wB97XD is significant. Representative examples include [18]annulene and cyclo[18]carbon. In Angew. Chem. Int. Ed. 2004, 43, 4200–4206, it is shown that B3LYP (20% global HF component) cannot give reasonable structure of [18]annulene, while I found the geometry optimized by wB97XD is fully correct. cyclo[18]carbon cannot be reasonably represented by any functional with insufficient HF composition at long-range, e.g. B3LYP (20% HF) and PBE0 (25% HF), while BHandHLYP (50% HF), M06-2X (54% HF) and wB97XD (22.2% to 100% HF from short-range limit to long-range limit) work reasonably, see my study and review about this system: Carbon, 165, 468-475 (2020), Acc. Mater. Res., 6, 1220−1231 (2025).
(hybrid-)(meta-)GGA functionals with insufficient HF composition at long-range tend to severely overestimate electronic delocalization of the aforemention systems, not only the resulting wavefunction is not reasonable, but also the optimized geometry is qualitatively wrong (strong tendency towards planarization and bond length equalization). For more information about the poor performance of these functionals, see review about delocalization error: WIREs Comput Mol Sci. 2022;e1631.
Thank you for the information, but I need the magnetic dipole moments also, can i get it from ORCA ? if yes please tell me how to get it.
Example:
------------------------------------------------------------------------------------------
CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
------------------------------------------------------------------------------------------
Transition Energy Energy Wavelength R MX MY MZ
(eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au)
------------------------------------------------------------------------------------------
0-1A -> 1-1A 3.332995 26882.4 372.0 2.25885 0.02004 0.00002 -0.18886
...MX MY MZ are components of transition magnetic dipole moment.
You can find what you need under "ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS", DX, DY, DZ are Cartesian components of transition electric dipole moments.
Dear wsoulie,
I learned from the above email that you are calculating g_lum. I think i can get some help from you. I am trying the 18 then 5 option. I am providing the td-dft output file (done for the triplet 1 state ), now after entering 5 , it is asking for the Multiplicity 1 or 3 , which one should i choose and how should i proceed and how will I get the data about my t1 to s0 transition dipole moments.Thank you
Assume you are a Gaussian user and you used 50-50 option in TD keyword, then singlet and triplet excited states are all calculated, so Multiwfn asks you to choose the spin multiplicity of the excited state of interest. As you are only interested in T1, you should choose spin multiplicity of 3 in Multiwfn.
I am not a MCPB.py user, what I can answer is the way of using Multiwfn to calculate RESP charge.
I don't well understand your question. After loading a wavefunction file into Multiwfn, inputting 7 then 18 then 1 is the most straightforward way of calculating the RESP charge in common sense.
When calculating MK charges or RESP charges based on MK fitting points, different programs may use different density of fitting points and different atom radius for Zn (its radius was not directly defined in the original paper of MK method), the resulting charges may be notably different in some cases. The implementation of RESP charge calculation in Multiwfn is in a very reasonable way.
The outputted result and the way of calculation of MTDM in Multiwfn is the same as Gaussian, and in Gaussian output one can see "Ground to excited state transition magnetic dipole moments (Au):", that is the unit is also in a.u.
According to https://en.wikipedia.org/wiki/Atomic_units, this unit should correspond to 2 μ_B.
Frankly speaking, I am not sure if the statement in ESI of (Garner & Corminboeuf, PCCP 2023, ESI) is correct, perhaps it is a misunderstanding. You may contact the paper author or Gaussian's official custom service to further confirm this point.
I didn't notice this paper before and temporarily don't have adequate time to carefully look into it. Multiwfn is not only able to generate localized molecular orbitals, but also as AdNDP orbitals (may also be viewed as intermediate localized orbitals. see Section 3.17 of Multiwfn manual), and yield their physically meaningful energies (in terms of expectation of Fock or KS operator).
ORCA has an official forum, you can ask developer there about this question.
I don't exactly know how ORCA deals with solvation effect for SF-TDA situation, but I think your opinion is likely correct, it indeed may be unphysical.
Hello,
Your modification on the code is correct.
PS: A more elegant way is adding your function as a new real space function in functions.f90, and link it into user-defined function ("function userfunc(x,y,z)"); in your function code simply set the returned value to zero if it is found to be >=0.5. In this case you can integrate your function in basin analysis module in terms of integrating user-defined function, any modification of basin.f90 is not needed.
Dear Professor Tian,
Thank you for the quick answer! I also wonder, is it possible to plot the second map (or even the first) using the main function 13 (Process grid data), so I would be grateful for your professional feedback
Best wishes,
Alex
Dear Alex,
Main function 13 (grid data processing function) is completely irrelevant to this purpose.
Hello,
In main function 3 of Multiwfn, you can scan any real space function (e.g. ESP) along a given line, and you can manually define coordinate of the two ends of the line. Please check Section 4.3 of Multiwfn manual for example. According to the first map, one end should be set to nuclear position of Se, and another end should be set to the given point "d".
To reproduce the second map, you need to write your own script to generate a batch of points in the scanning path, then you can use the special feature of main function 5 (see "Special case: Calculate data for a set of arbitrarily distributed points" in Section 3.6 of Multiwfn manual) to calculate ESP values at all points at once.
I think this output is easy to understand. It is just the contribution of various angular moments to the NOCV orbitals and pair, so that you can better undstand its nature (Similar to the orbital composition analysis illustrated in Section 4.8 of Multiwfn manual).
Hello,
I cannot reproduce this issue via latest windows version of Multiwfn. The result of Windows version looks reasonable:
---------------- CP 4, Type (3,-1) ----------------
Connected atoms: 2(Cl) -- 1(Cu)
Position (Bohr): -0.000000000000 0.000000000000 1.831754409989
Position (Angstrom): -0.000000000000 0.000000000000 0.969322689737
Density of all electrons: 0.8877069959E-01
Density of Alpha electrons: 0.4419502095E-01MacOS version of Multiwfn is not officially maintained, perhaps the third-part MacOS code or compiler has some compatibility issues. As I am not a MacOS user, I can't help you with this problem, sorry. However, if the MacOS version was compiled yourself, you can search "Connected atoms:" in topology.f90 source code file, and try to modify the corresponding code line to try to address this issue, I think it is not difficult.
Dear Augusta,
Unfortunately it has not been implemented, and I currently do not have a clear plan to implement it because this feature is rarely used by most users.
However, it is not too difficult to modify Multiwfn source code to realize it. I can provide some clues:
The function you mentioned corresponds to "subroutine exctransdip" in excittrans.f90. As you can see, this subroutine calls "subroutine genGTFDmat" in integral.f90 to evaluate dipole moment integrals between all GTFs and store it to a matrix "GTFdipint". If you further look at "subroutine genGTFDmat", you will find it loops each pair of GTFs and calls "subroutine dodipoleint" (in integral.f90) to calculate the dipole moment integral between the GTF pairs.
To analyze transition quadrupole moment instead of the transition dipole moment, you can create a duplicate of "subroutine genGTFDmat" named e.g. "subroutine genGTFQmat" to generate e.g. "GTFQint" matrix (containing quadrupole moment integral between all GTFs), in which "subroutine domultipoleint" (already available in integral.f90) is called to calculate quadrupole integral between GTF pairs. After that, if you let "subroutine exctransdip" call "subroutine genGTFQmat" instead of "subroutine genGTFDmat" and slightly adapt a few related code lines, then transition quadrupole moment between excited states can be obtained.
Best regards,
Tian
Hello,
The plane.txt exported by Multiwfn can be directly imported into e.g. Sigmaplot to plot plane map. I doesn't have any experience in plotting plane map by gnuplot based on external plane data. The meaning of each column of plane.txt is clearly described on screen when Multiwfn exports it, you may consider to write a script to convert the format according to the requirement of the plotting tool you want to use.
Dear Alessio,
1 Aromaticity index is not directly related to pi-pi interaction in benzene dimers. Weak interactions usually have negligible influence on electronic structure and thus aromaticity. To study this the pi-pi interaction, there are many analyses in Multiwfn can be used, such as IGMH visualization analysis (DOI: 10.1002/jcc.26812, DOI: 10.1002/anie.202504895, DOI: 10.1016/B978-0-12-821978-2.00076-3), sobEDA energy decomposition (DOI: 10.1021/acs.jpca.3c04374), superposition of electrostatic potential colored vdW surface maps of monomers (Section 4.A.13 of Multiwfn manual), etc. Please check Section 4.A.5 of Multiwfn manual, which is an overview of methods for studying weak interactions.
By the way, I have a very detailed blog article to discuss pi-pi interaction: http://sobereva.com/737
2 It is relatively easy to characterize aromaticity of benzene in different environments, the HOMA you mentioned can be used, however, its variant HOMAc (J. Org. Chem., 90, 1297 (2025)) performs better and is also supported in Multiwfn, see Section 3.28.7 of manual. In addition, I suggest also using at least one aromaticity descriptor defined based on electronic structure to study aromaticity, the multicenter bond order (MCBO) in Multiwfn is a preferential choice, see Section 3.11.2.
Best regards,
Tian
Dear Prasanta,
The subroutine for loading molden file is "subroutine readmolden" in fileIO.f90 in Multiwfn source code package, you can check this subroutine to understand details. There is no special treatment for the molden file generated by MRCC. As for the order of basis functions in Multiwfn, please search "GTFtype2name" in define.f90 and check relevant arrays and comments.
Best regards,
Tian
Without special reasons, using Fermi-Dirac smearing is recommended.
All useful ways to facilitate SCF convergence have been collectively described and discussed in my blog article: http://sobereva.com/665
Some settings in your file are not reasonable or redundant. For example, ALPHA 0.01, is too aggressive. The settings to tune GAPW calculations are not necessary. Importantly, the cell is very small, and Pt slab it a conductor, considering k-point sampling is indispensable.