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#1 Multiwfn and wavefunction analysis » Relationship between chemical shift and atomic charge » 2018-12-22 04:11:59

Replies: 1

Relationship between chemical shift and atomic charge

By i_was_a_baby

NMR(Nuclear Magnetic Resonance) is a physical phenomenon in which nuclei in a strong static magnetic field are perturbed by a weak oscillating magnetic field (in the near field and therefore not involving electromagnetic waves) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. In NMR spectroscopy, the chemical shift is the resonant frequency of a nucleus relative to a standard in a magnetic field. Often the position and number of chemical shifts are diagnostic of the structure of a molecule. Chemical shifts are also used to describe signals in other forms of spectroscopy such as photoemission spectroscopy. In quantum chemistry, when the atom is in different chemical environment, the degree of screen electrons to nuclear is variable, and the chemical shifts can be different. So, in order to study the relationship with NMR and electron structure, several types of atomic charges can be employed in this article, such as ADCH, Hirshfeld, Mulliken, NPA, MK and RESP charges. As examples, Borane-derived complexes have been researched.


#2 Quantum Chemistry » Comparison on several methods of weak interactions » 2018-10-16 12:21:00

Replies: 1

Comparisons on several methods of weak interactions
By I_was_a_baby

Abstract: I do some computations for comparing the several methods about describing weak interactions. It can be seen that, if the method of CCSD(T) can be treated as Golden standard, the ability of various methods to describe weak interactions is uneven, where the double hybrid functional, B2PLYP, is the most excellent. The M06-2X, a suitable functional even without DFT-D3 correction, however, make me sad that deviation to the Golden standard is beyond my imagination.


#3 Multiwfn and wavefunction analysis » A novel way for drawing electrostatic potential distribution plots » 2018-10-04 11:57:35

Replies: 1

By I_was_a_baby

Chinese version: 2018.5.23
English version: 2018.10.4

Electrostatic potential(ESP) is one of the commonly used methods for analyzing the electronic structure of molecules, and it is also the best tool for illustrations. How to draw high-quality, clear and persuasive ESP distribution plots is the pursuit of scientific research workers.


#4 Quantum Chemistry » A Verification to One of Limitations of DFT » 2018-10-01 06:18:38

Replies: 1

By I_was_a_baby

In the article written by Yang Weitao (DOI: 10.1126/science.1158722), there are several spectacular errors that can be characterized and understood through binding curves, the perspective of fractional charges and fractional spins. As shown in the paper, the binding curves of H2+ computed by B3LYP and LDA are compared with the curve by HF. For verifying other DFT methods, some of them have been applied.


#5 Re: Multiwfn and wavefunction analysis » Unable to download » 2018-09-26 05:06:06


Did you check the website of Multiwfn? Now, the website is "". I try to download it, everything is OK.


#6 Re: Multiwfn and wavefunction analysis » Electrostatic potential » 2018-09-18 15:34:47

julieborah66 wrote:

Sir, as I am a new user of the software, can you tell me if I will be able to calculate the RMSE in case I have calculated the ESP from point charges(CM5 charges) and the Quantum ESP for my molecule?
If it is possible, 1. How to calculate the Quantum ESP for my molecule?
                       2. If i have generated the .chg file for my molecule in case of CM5 charges, how can i calculate the ESP in a grid and compare or calculate the RMSE compared to the Quantum ESP?
What is the step wise procedure?


There are several ways to calculate the ESP of your molecule by using Multiwfn.
The first method is applied according to quantitative molecular surface analysis. You can read the section 3.15 and 4.12 of manual of Multiwfn to discover the details.
The second one is that you can call the cubegen module of Gaussian program package to generate the cube files of ESP. You can modify the cubegenpath in setting.ini to do that.

After modifying, start up the Multiwfn.
Then the Gaussian type cube file of ESP will be exported. Combining with cube file of molecular density, you can obtain the plot of ESP. Other questions can be answered in my article(, in Chinese)

The third, based on the atomic charge, is another useful way to do that. The article( can be referenced.

best wishes

#7 Re: Multiwfn and wavefunction analysis » << Rotating 2D resulting image >> » 2018-09-11 05:18:51

icamps wrote:

Thank you for your answer.

The problem with option 1, is that the rotating the image is easy. The problem is the numbers, text, etc.

regarding the second option, I will look for this, maybe changing the order of the points, change the final orientation.



Dear Camps:

For the reply of Tian Lu, I want to add some suggestions of mine.

The first, "Use external image editor", the PS program can be used for it. It may be easy for you. The second, if you can output the file of points of the plotting plane, the sigmaplot program can be used.

You can have a try to do it. hope you can do it well.


#9 Multiwfn and wavefunction analysis » C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom » 2018-05-20 15:17:56

Replies: 2

Theoretical Research of C6H6 and B3N3H6 Aromatic Rings with doping alkali metal atom

By I_was_a_baby

Abstract: a series of NLO clusters have been designed by C6H6 and B3N3H6 with alkali metal atoms. Via analysis of a series of wavefunction analysis methods, it can be seen that doping alkali metal atoms can not only improve the nonlinear optical properties of the entire system, but also affect the properties of the doped aromatic system.


#10 Re: Multiwfn and wavefunction analysis » help » 2018-03-27 11:56:12

mest2309 wrote:

Dear frend ,

Think you a lot WAWA ,  you are a very helpful person , I dont understand what you say because I am not a theoretical person !! So I can't find a solution for this problem sad !! hope the best and success for you


According to the way what I tell you above, when you write the following order on command line of Linux system:

/opt/soft/Gauss/Gauss09.E01/g09/formchk S0.chk

then you can transform the .chk file to .fch file, where the route of "/opt/soft/Gauss/Gauss09.E01/g09/formchk" can be changed according to your own situation.

If you fail to understand my answer how to transformthe .chk file to .fch file, please read the Gaussian manual carefully.


#11 Re: Multiwfn and wavefunction analysis » help » 2018-03-27 10:56:05

mest2309 wrote:

Dear frend ,
thanks for reply, I can not describe how your answer let's me happy ! I did all the imput file as you proposed to me but have this problem

best regards,


In this situation, the order of "formchk" haven't been defined in environment variables.

There are two ways to solve this problem:
1, the order of "formchk" should be defined in environment variables.
2, finding the route of formchk module, then using absolute path to transform the .chk file.

For example, after open output files of Gaussian, you can be find this:


Then absolute path of formchk module is "/opt/soft/Gauss/Gauss09.E01/g09/formchk".

So you can transform your .chk files and finish the following jobs.


#12 Re: Multiwfn and wavefunction analysis » help » 2018-03-27 01:18:23

mest2309 wrote:

Dear all,

Hope we are ding fine , I am a PHD student who works with a team in Grenoble France who developes organic materials for photovoltaic applications, recently we developed four organic materials and to evaluate our work we did a theoretical study to confirm the experience !!  since I do not understand how to do the simulations, I ask theoretical friends to simulate for me the optical spectrum and orbitals moleculars ! I received a reversion from review of the journal to plot  Electron Density Difference  and not orbitals moleculars to show the charge transfer  and he told  me to do it with Multiwfn and cite it in Computational details section !! so I did a search on this software and I join this  forum and I find much  helpful peopel here   !!  can we help me to  draw the Electron Density Difference S0→S1 for me to revise my paper and will accept !!  If I find one I will  join  the input and output files and  hope that I receive an answer  that's  makes me happy .

Best regards,

Dear my friend,

The method how to plot the Electron Density Difference between S0 and S1 must be what I tell you, I believe, if I haven't misunderstood.

First things first, you have to take two computational jobs by Gaussian to obtain the wave function file of S0 and S1. So, the key word of input files of S0 and S1 are following respectively:

"# [DFT]/[basis set] TD(nstate=N)" for S0
"# [DFT]/[basis set] TD(nstate=N) density" for S1

where N is the number of excited states. And "root=1" in this situation is acquiescent, so it isn't applied. Please Keep in mind that the name of two .chk files must be different.

After computations, using formchk module of Gaussian to transform the .chk files to .fch files, then we can use the Multiwfn program.
Please start Multiwfn program, and the S0.fch should be loaded.

-10 // this option is used to change the extansion distance. If you don't want to change in there, Please modify the value of "aug3D" in setting.ini
10 //10 Bohr
-1 //preview isosurface

Then you can save the picture. If you want to improve character of your plot, the VMD program should be used.
More details can be found in 4.4.5 of Multiwfn manual.

Best wishes

#13 Re: Multiwfn and wavefunction analysis » Error with Orca-made *.wfn » 2018-03-15 12:57:54

foxterrier2005 wrote:

Dear Sobereva.

As it was stated in the manual  "the .wfn file generated by ORCA are usually non-standard and cannot be  properly recognized by Multiwfn. Therefore, using .molden file as input file of Multiwfn instead is highly recommended, see below", however, the *.molden file cannot be properly recognized by Multiwfn. Upon analyzing, it yields no information from this file. Alternatively, using Gaussian-made *.wfn, Multiwfn gives proper analysis.
So, could you resolve the problem with Orca-made *.wfn?

Dear foxterrier2005

The wfn files generated by ORCA are usually weird. So, if you query the accuracy of wfn files generated by ORCA, you may read the Appendix 5 of Multiwfn manual to check. If you find the answer is wrong, please try to use the Molden2AIM program ( to make the wfn files generated by ORCA be standardized.

Another way is that, when you want to get the wfn files by molden files, if the g-type functions haven't been obtained in the basis set you applied, the molden files are normalized. Then you can transform the molden files to wfn files by Multiwfn. Please read the 3.100.2 of Multiwfn manual. Other situations that, when the g-type functions have been obtained in the basis set you applied, the first thing you have to do is that using the Molden2AIM program to make the molden files be normalized. Then transform the molden files to wfn files by Multiwfn as you have just known.

best wishes

#14 Re: Multiwfn and wavefunction analysis » Error: Cannot found MOs in NAO basis in the input file » 2018-03-09 13:33:25

msemidalas wrote:

Dear all,

In the following input file, I want to perform NBO calculation and then an orbital decomposition analysis.
I get this error running Multiwf at the Test.Fchk:

Error: Cannot found MOs in NAO basis in the input file, the input file is invalid for this function! Please read the manual carefully
This is close-shell calculation

Here is my input file:

#P pbe1pbe/gen integral(grid=ultrafine) pseudo=read density=current pop=nboread formcheck


0 1

P     0
S   1   1.00
      1.5160000              1.0000000       
S   1   1.00
      0.3369000              1.0000000       
S   1   1.00
      0.1211000              1.0000000       
P   1   1.00
      3.7050000              1.0000000       
P   1   1.00
      0.3934000              1.0000000       
P   1   1.00
      0.1190000              1.0000000       
P   1   1.00
      0.0298000              1.0000000       
D   1   1.00
      0.3640000              1.0000000       
S     0
S   1   1.00
      1.8500000              1.0000000       
S   1   1.00
      0.4035000              1.0000000       
S   1   1.00
      0.1438000              1.0000000       
P   1   1.00
      4.9450000              1.0000000       
P   1   1.00
      0.4870000              1.0000000       
P   1   1.00
      0.1379000              1.0000000       
P   1   1.00
      0.0347000              1.0000000       
D   1   1.00
      0.4960000              1.0000000       

P     0
P-ECP     2     10
d-ul potential
1    462.1211423            -10.0000000       
2     93.6863701            -79.4864658       
2     21.2349094            -28.3668251       
2      6.3388415             -9.8577589       
2      2.0620684             -1.0163783       
s-ul potential
0     78.0831823              3.0000000       
1     58.9576810             12.9104154       
2     36.0571255            150.0250298       
2     11.2464453             71.7083146       
2      2.6757561             23.0397012       
p-ul potential
0     75.1617880              5.0000000       
1     57.4544041              6.3446507       
2     47.9481748            198.5585104       
2     18.4588360            111.1470820       
2      5.9414190             40.3944144       
2      1.8487507              6.4483233       
S     0
S-ECP     2     10
d-ul potential
1    532.6685222            -10.0000000       
2    108.1342248            -85.3593846       
2     24.5697664            -30.4513290       
2      7.3702438            -10.3745886       
2      2.3712569             -0.9899295       
s-ul potential
0    106.3176781              3.0000000       
1    100.8245833             10.6284036       
2     53.5858472            223.6360469       
2     15.3706332             93.6460845       
2      3.1778402             28.7609065       
p-ul potential
0    101.9709185              5.0000000       
1     93.2808973              6.0969842       
2     65.1431772            285.4425500       
2     24.6347440            147.1448413       
2      7.8120535             53.6569778       
2      2.3112730              8.9249559       


There are several errors in your problem:

1: the name of program is Multiwfn, not Multiwf.
2: the pseudopotential shouldn't be applied in the element of P. It is enough that 6-311G* is reasonable for all elements.
3: at the level of HF or DFT, the keyword "density=current" is not necessary.
4: the module of formchk is not keyword, so it cannot be written in input file.
5: the keyword "integral(grid=ultrafine)" is same as "int=ultrafine".
6: I believe that you may want to plot the NBO orbitals of molecule. So, when you want to use the fch files to do it, the keyword pop=saveNBO will be listed in your keyword line of input file. After that, you may transform your chk file adding keyword pop=saveNBO to fch file for plotting the NBO orbitals. On the other hand, the NBO plot files can be used. In keyword line, "pop=nboread" should be indicated and the $NBO plot file=XXX $END must be obtained at the end of input files. The blog "" is helpful and required if you can read Chinese.


#15 Re: Multiwfn and wavefunction analysis » Question about MO coefficients for f+3 and f-3 shells » 2018-03-08 13:31:29

lijingbai2009 wrote:

Dear forum,
    I've been checking the molecular orbitals loaded from molden file and got confused a little bit.

    For example, my test job was a single Pt ion with +2 charges using pbe0/def2-svp in ORCA 4.0.0. The f shell coefficient in MO 29 were "-0.000014, 0.000002,-0.391068, -0.000025,-0.000011,      -0.000016, 0.919986        ". When I used Multiwfn to print coefficient matrix, it showed "-0.000014, 0.000002,-0.391068, -0.000025,-0.000011,          0.000016, -0.919986      ". Just look at the last two numbers, they are from f+3 and f-3 shell. The first is the second multiplying -1.
    After I saved to another molden, the MO coefficients for f+3 and f-3 in the new molden file turned back as "-0.000016, 0.919986".

    Then I checked the transformation from spheric harmonic type GTO to cartesian ones. I found if I don't multiply the MO coefficient for f+3 and f-3 shell by -1, my results would be totally wrong. After multiplying by -1, the pure f shell can be correctly transfer to cartesian f shell.

   So my question is, where is this -1 from?

Best regards,

To Jingbai:

I don't know where the "-1" come from, so the reasonable conjectures are following:

There is a serious trouble that the molden files generated by ORCA can be problematic when the higher type basis functions may have been obtained in current basis set. Another problem is that, in Multiwfn, the EDF information of all elements involving pseudopotential can be replaced by inner-core electron density. It is an automatically process when you DO NOT change the setting.ini file of Multiwfn. So, the issue of “-1” may be caused by the reasons mentioned above.

The suggestions I give to you are that, the first one, by using Multiwfn program, check sanity of wavefunction of your molden files. It can be obviously seen in Appendix 5 of Multiwfn manual to consult how you can do. If the result is negative, please using the Molden2aim to normalize your molden files. On the other hand, if you do not want Multiwfn read EDF information from this file but from the built-in EDF library, you can change "readEDF" in settings.ini from 1 to 0. This will be consulted in Appendix 4 of Multiwfn manual.

Best wishes

#17 Re: Quantum Chemistry » A Doubt about Dipole Moment of water molecule » 2017-10-18 02:33:38

sobereva wrote:

It seems that you used "5 Calculate transition dipole moments between all excited states" in main function 18 to simultaneously obtain dipole moment of ground state and excited state? In this case, the marginal difference between Multiwfn result and Gaussian result arises from the fact that even 9/40=5 is used, still not all configurational coefficients are outputted by Gaussian and then loaded by Multiwfn.

I don't understand what exactly is "take a series of ways to compute dipole moment".

Another question is why the results by Multiwfn is the same as that by Gaussian with "density=rhoci" nearly, but different from that by Gaussian with "density". and what is the discrepancy between that with "density=rhoci" and "density"?

#18 Re: Quantum Chemistry » A Doubt about Dipole Moment of water molecule » 2017-10-17 13:29:24

sobereva wrote:

Which procedure did you use in Multiwfn to compute ground state dipole moment? In fact there are different ways of outputting dipole moment of the whole system. If grid based method is used, there must be very few difference with respect to Gaussian result since the the grid is finite.

The data in the table actually denote dipole moment of ground state (column 2) and different excited state (column 3~7), right? If yes, from the the excited state data, it can be seen that the non-relaxed density usually overestimated dipole moment, since further relaxation of electron density is not taken into account. However, the 4th excited state is an exception, to explain the underlying reason, you should compare corresponding relaxed and non-relaxed density difference map.

Dear Big Doctor:

Actually, the data of ground and excited states by Multiwfn are analyzed by the way to compute the transition dipole moment. The procedure is that, after the computations of TD-DFT with iop(9/40=5) have been taken by 18th main module of Multiwfn, all of transition dipole moments between all excited states have been calculated. It can be found the dipole moments of all excited states.

It is correct that the data in the table actually denote dipole moment of ground state (column 2) and different excited state (column 3~7). So, in your opinion, should I take a series of ways to compute dipole moment?

Thanks again.

#19 Re: Quantum Chemistry » A Doubt about Dipole Moment of water molecule » 2017-10-17 00:58:00

sobereva wrote:

I feel difficult in understanding your description. I think what you want to refer is "difference between dipole moment of excited state and that of ground state" rather than "transition dipole moment", the relaxed and unrelaxed results are distinguished only for the former.

About point 3, the slight difference arises from trivial numercial reason, which can be simply ignored.

I am sorry to make this mistake, and the errors have been modified. Please explain the problems once again. Thank you very much.

#20 Quantum Chemistry » A Doubt about Dipole Moment of water molecule » 2017-10-16 12:00:44

Replies: 7

A Doubt about Dipole Moment of water molecule

By I_was_a_baby

first publish: 2017.10.16
modified: 2017.10.17

There is a simple test by Gaussian and Multiwfn to reaserch the difference of dipole moment of water molecule by two methods, (modified at 2017.10.17)relaxation and non-relaxation. All of computational details can be listed below:

Geo: B3LYP/6-311G* by Gaussian 09 D.01

ground state: wB97XD/aug-cc-pVTZ td(nstate=10) by Gaussian 09 D.01
excited state: wB97XD/aug-cc-pVTZ td(nstate=10,root=M) [M=1-5] by Gaussian 09 D.01 with the key word of “density”

1, wB97XD/aug-cc-pVTZ td(nstate=10,root=M) [M=1-5] by Gaussian 09 D.01 with the key word of “density=rhoci” (no way to obtain the result of ground state by non-relaxation)
2, wB97XD/aug-cc-pVTZ td(nstate=10) by Gaussian 09 D.01 with the key word of “iop(9/40=5)” then analyzed by Multiwfn. (the result of ground state by non-relaxation can be achieved)

The results of computations have been shown in the table:

Here are some issues about the differences of results between two methods
1, On the computation of ground state, the consequence is amazing that the difference between two methods is tiny. Why?
2, The difference of excited states of water molecule by two methods is large. In detail, in the first, second, third and fifth excited state, the result of non-relaxation is double of the one of relaxation nearly, except the fourth. why?
3, Why the results of non-relaxation are different by two software slightly?
4, The conclusion fails to be same as blog of "". The The reason, I suggest, can be that the water molecule is differ to the phenol, which the water molecule is too small or too relaxed. Is it right?

#21 Re: Quantum Chemistry » A simple comparison of several ab initio methods by NMR » 2017-10-11 11:51:43

sobereva wrote:

The conclusion is questionable, since no experimental data or exactly computed theoretical values are presented as reference data in the comparison.


The incorrect conclusion has been deleted. And the new modified article has been uploaded.

#23 Re: Multiwfn and wavefunction analysis » The Wavefunction Analysis of B2H6 » 2017-10-10 11:07:12

sobereva wrote:

The caption of Table 2 is not completely correct. Multi-center bond was not firstly proposed by Mayer, and thus it should not be labelled as Mayer bond order. Also note that the magnitude of Mayer bond order is quite different to multi-center bond order, and thus "the bond order of multicenter bond, B-H-B bond, is low, which may indicate the instability of molecule." is questionable.

The character of bond path is worth to be discussed for present system. You will find the path is concave, showing that the four-membered ring is electron-deficient.

You may also discuss density, energy density, potential density and so on at BCP of the two different kinds of B-H bonds to further discriminate their features.

By the way, the Pipek-mezey localization analysis in Multiwfn is very useful for studying this system, it makes 3c-2e bonding orbital visiable.

The several graphs were nicely plotted and beautiful, demonstrating the powerfulness of Multiwfn ;D

1, the caption of Table 2 has been modified.
2, the character of bond path, density, energy density, potential density, etc. and the Pipek-mezey localization analysis have been added.
3, according to the opinion by "beefly", several atomic charges have been compared.

After modification, the new version of article have been uploaded.

#25 Re: Multiwfn and wavefunction analysis » A Comparison for Aromaticity of C6H6 and B3N3H6 » 2017-09-23 07:27:13

sobereva wrote:

When studying ELF and LOL, you should investigate ELF-pi and LOL-pi, rather than total ELF and LOL, because the main difference of aromaticity between these two molecules comes from remarkably different behavior of pi electrons.
Analysis of six-center bond order (total or pi-electron only) should not be omitted, this is much more meaningful than analyzing Mayer bond order between neighboring atoms in the ring.
Through out the present study, I found only NICS explains the different aromaticity of the two molecules. Notice that the caption of Tables 5 and 6 is not appropriate, since NICS is defined as negative of magnetic shielding value.

1, the plots of ELF-pi and LOL-pi have been plotted and analyzed in the new article.

2, the analysis of six-center bond order of two molecules have been computed.

3, the captions of Tables 5 and 6 have been modified.

4, the new article modified has been uploaded.

#27 Re: Multiwfn and wavefunction analysis » A comparison of several atomic charge methods in water molecule » 2017-09-11 14:06:49

I believe it must be a numerical error by generating integral of AIM basin of each atoms. When the AIM basin of each atoms has been calculated, the symmetry of system can be ignored.

#28 Multiwfn and wavefunction analysis » A comparison of several atomic charge methods in water molecule » 2017-09-11 13:47:46

Replies: 4

by I_was_a_baby

As an extremely powerful program for realizing electronic wavefunction analysis, Multiwfn also can be applied to calculate the atomic charges of each atoms in molecule. Currently, the CM5 method, charge Model 5 by D. G. Truhlar, has been supported by Multiwfn. It can be seen that, from the definition, the CM5 method is a correction for Hirshfeld charge, just like the ADCH charge by Lu Tian.

It makes me pay more attention on the difference between them. So, by taking a water molecule as examples, there are some atomic charges have been obtained as list below. The level of geometry optimization is B3LYP/6-311G*.

1(O ) is   -0.328822
2(H ) is    0.164430
3(H ) is    0.164430
1(O ) is   -0.812445
2(H ) is    0.406242
3(H ) is    0.406242
1(O ) is   -0.661055
2(H ) is    0.330546
3(H ) is    0.330546
1(O ) is   -1.027696
2(H ) is    0.513844
3(H ) is    0.513852

There is a obvious finding that the correction of ADCH charge for Hirshfeld charge is in excess of that of CM5 charge. So, if the regular calculation can be done, the ADCH charge can be recommended.

On the other hand, the AIM charge has been overrated the atomic charge. As the same as the cost contained time and computing resource is high, the AIM method for atomic charge is not suggested.

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