Multiwfn forum

Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com

You are not logged in.

#1 Re: Multiwfn and wavefunction analysis » UV-Vis extrema labels when saving graphical file » 2024-03-25 12:48:37

You can run Multiwfn with -silent option, for example: Multiwfn test.fch -silent 1, then graphical window will not automatically appear. This use can be found in Section 2.2 of Multiwfn manual.

#2 Re: Multiwfn and wavefunction analysis » UV-Vis extrema labels when saving graphical file » 2024-03-22 15:54:56

Please change "isilent" in settings.ini to 1, then graphical window will not be automatically shown.

#4 Re: Multiwfn and wavefunction analysis » Issues with reading Q-Chem files » 2024-03-21 12:57:09

Currently Multiwfn doesn't support directly loading configurational coefficients from output file of Q-Chem. Please check "3 Input files" in Section 3.21.A of manual on which input file can be used.

#5 Re: Multiwfn and wavefunction analysis » CDA of aromatic organic compounds » 2024-03-20 23:27:12

If the task is geometry optimization, l9999 error usually means the optimization was not converged. You need to carefully check the end of Gaussian output file.

#6 Re: Multiwfn and wavefunction analysis » How to obtain electron density, laplacian density etc between atoms » 2024-03-20 23:24:55

In topology analysis module, after searching critical points, use option 7 to obtain various properties for specific or all critical points. See example of AIM topology analysis in Section 4.2.1 of Multiwfn manual.

#7 Re: Multiwfn and wavefunction analysis » Request for Workshops from Multiwfn Forum » 2024-03-20 23:23:16

Dear Mr. A.may,

Thank you very much for your attention. I am so sorry that in the very recent years, there is no clear plan to organize Multiwfn workshop beyond China region or in English... But when I have enough time, I will try my best to provide more Multiwfn related resources in English.

I also very much welcome users to communicate in this forum in English, so that I can have more opportunities to help users make better use of Multiwfn.

Best regards,

Tian

#8 Re: Multiwfn and wavefunction analysis » << HOMO/LUMO volume >> » 2024-03-18 12:27:24

Dear Camps,

Volume of an orbital is not well-defined. If it possible to calculate volume enclosed by a certain isovalue of probability density of an orbital.

Tian

#10 Re: Quantum Chemistry » unrestricted wB97X-D and TPSSh functionals for paramagnetic species » 2024-03-16 12:05:31

I don't understand your problem. If you want to use PBE0 in Gaussian, just write PBE1PBE as keyword, see manual. If spin multiplicity is higher than 1, Gaussian automatically uses UKS formalism.

#11 Re: Multiwfn and wavefunction analysis » ELF as user-defined function » 2024-03-15 23:11:21

If you want to use Multiwfn to directly calculate ELF, you need a file containing wavefunction information as input file, see Section 2.5 of Multiwfn manual.

.cub file cannot be converted to .wfn and .wfx. Siesta employs numerical basis set, it cannot produce a wavefunction file supported by Multiwfn. However, CP2K can (in .molden format).

#12 Re: Quantum Chemistry » unrestricted wB97X-D and TPSSh functionals for paramagnetic species » 2024-03-14 02:42:49

PBE0-D3(BJ) is worth to try, which is very popular and robust in studying transition-metal complexes

#13 Re: Multiwfn and wavefunction analysis » How to conduct a stress tensor analysis? » 2024-03-12 23:43:32

OK, when I have spare time recently, I will formally add stress tensor analysis into Multiwfn by adapting your code.

#14 Re: Multiwfn and wavefunction analysis » How to conduct a stress tensor analysis? » 2024-03-11 22:56:38

Great. Please let me know which settings and commands for Multiwfn are needed to reproduce your maps. I will combine your patch into Multiwfn and perform some tests. If the code works well, this analysis will be added to formal release of Multiwfn.

#15 Re: Multiwfn and wavefunction analysis » Question about comparasion in electron-hole analysis » 2024-03-11 08:34:33

Electron-hole analysis only aims at studying radiative transition, in my opinion, it is irrelevant to non-radiative recombination.

#16 Re: Multiwfn and wavefunction analysis » Electrostatic Potential Calculation using Multiwfn » 2024-03-08 20:07:03

The algorithm was described in Phys. Chem. Chem. Phys., 2021, 23, 20323.

The function used to calculate ESP is "function totesp(x,y,z)" in function.f90

#17 Re: Multiwfn and wavefunction analysis » Segmentation Fault upon LIBRETA ESP Calculation » 2024-03-05 17:14:13

Dear Valeriy,

I don't find this problem on my machine

My Gaussian input file for generating .fchk file:

#p hf/aug-cc-pv5z

Title Card Required

-3 1
 P                  0.00000000    0.00000000    0.00000000
 O                 -0.00000000    0.00000000    1.71000005
 O                 -0.00000000   -1.61220351   -0.57000002
 O                  1.39620919    0.80610175   -0.57000002
 O                 -1.39620919    0.80610175   -0.57000002

Calculation of RESP charge is very normal using latest version of Multiwfn 3.8(dev) on RockyLinux 9: (OMP_STACKSIZE=5000M, with 96 cores)

 Atomic radii used:
 Element:O      vdW radius (Angstrom): 1.400
 Element:P      vdW radius (Angstrom): 1.800
 Number of MK fitting points used:      6013
 Calculating ESP at fitting points, please wait...
 Note: Albeit current file type is fch/fchk/chk and "cubegenpath" parameter in settings.ini has been defined, the cubegen cannot be found, therefore electrostatic potential will still be calculated using internal code of Multiwfn

 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 in your work cite both Multiwfn original paper (J. Comput. Chem., 33, 580-592 (2012)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn: Phys. Chem. Chem. Phys., 23, 20323 (2021)

 Progress: [##################################################]   100.0 %     \
 Calculation of ESP took up wall clock time         1 s

 No charge constraint is imposed in this stage
 No atom equivalence constraint is imposed in this fitting stage

 **** 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:    2.2499461951
 Iter:   2   Maximum charge variation:    0.0623520725
 Iter:   3   Maximum charge variation:    0.0000730711
 Iter:   4   Maximum charge variation:    0.0000000837
 Successfully converged!

 **** Stage 2: RESP fitting under strong hyperbolic penalty
 Stage 2 of standard RESP fitting is skipped since no atom needs to be fitted

   Center       Charge
     1(P )   2.3123714224
     2(O )  -1.3278780518
     3(O )  -1.3283076594
     4(O )  -1.3278780518
     5(O )  -1.3283076594
 Sum of charges:  -3.0000000000
 RMSE:    0.005017   RRMSE:    0.010958

Also I can normally perform the calculation using Windows version of Multiwfn 3.8(dev)

Best,

Tian

#18 Re: Multiwfn and wavefunction analysis » Question about comparasion in electron-hole analysis » 2024-03-05 02:46:01

According to Kasha's rule, fluorescence of most molecules (except for very few anti-Kasha molecules, see Chem. Rev. 2017, 117, 13353-13381 and Chem. Rev. 2012, 112, 4541−4568 for reviews) corresponds to emission from S1. It is very common that S1 has a very small or negligible oscillator strength; despite of this, after considering vibronic effect, and/or after long enough time, the emission from S1 is still viable. Before emission from S1, there is usually long enough time to occur sufficient interconversions from high-lying excited states to S1. So, unless you can demonstrate that your molecule doesn't satisfy Kasha's rule, S1 should always be analyzed by Multiwfn to study nature of fluorescence.

#19 Re: Multiwfn and wavefunction analysis » CDA error on CO/Pt » 2024-03-01 20:21:51

mudit wrote:

Respected Sir, I am facing an issue with the fragment numbering while performing Charge decomposition analysis. I use gauss view and Chem craft software. Whenever i try to provide the input for the fragments, the interface says that the fragment has different numbering. So please help me in this issue. Thank you.

I don't exactly understand your description. I suggest carefully checking Section 3.19.2 of Multiwfn manual, which described the correct way of preparing CDA input file. Also it is suggested to look at example input files in "examples\CDA" folder

#20 Re: Quantum Chemistry » Activation energy shows unexpected trend » 2024-02-29 10:59:49

Dear Saeed,

I suggest to calculate solvation free energy for each reactant and TS, so that you can make clear about the role of solvation energy in E_act.

Best,

Tian

#21 Re: Multiwfn and wavefunction analysis » How to conduct a stress tensor analysis? » 2024-02-28 22:33:50

One-electron density matrix in real space:
γ(r,r')=∑{i}∑{j} χ_i(r) * P_i,j * χ_j(r')
Where i and j loop over all primitive GTFs. P stands for density matrix in primitive GTF basis. χ_i stands for primitive GTF i

To evaluate the equation in your screenshot, you need P (in primitive GTF basis), as well as first and second derivatives of primitive GTFs.

The density matrix in primitive GTF basis can be constructed by "call genPprim", then the global array "Ptot_prim" will be available.

First and second derivatives of primitive GTFs can be easily evaluated, please check "subroutine orbderv". You can find this subroutine loops over all primitive GTFs, and in each loop, the GTFdx, GTFdy, GTFdz evaluated by this subroutine are the three components of first derivative of the present primitive GTF, and GTFdxx, GTFdyy, GTFdzz, GTFdxy, GTFdxz, GTFdyz are components of second derivative. You can properly extract useful piece of code from this subroutine.

#22 Re: Multiwfn and wavefunction analysis » EDA convergence issue » 2024-02-28 17:29:28

Dear Kang,

Thank you for your feedback

Best,

Tian

#23 Re: Multiwfn and wavefunction analysis » Question about IBSIW values from IGMH analysis » 2024-02-28 11:57:41

You version is too old. Multiwfn 3.8(dev) has been updated several hundereds of times since 2020 (you may check "update history" in Multiwfn website). Please update your Multiwfn to the latest version, you will find that option.

#24 Re: Multiwfn and wavefunction analysis » EDA convergence issue » 2024-02-27 11:36:13

Dear Kang,

I do not easily suggest using scf=dm/xqc, because they are not tested with sobEDA.sh and it is well-known they often converge to unstable wavefunction. You may try to use other ways to solve the unconvergence, such as scf=vshift=xxx, scf=novaracc, other basis sets or theoretical methods, and so on.

Frankly speaking, cleavage of F2 is fairly challenging for sobEDA, the main reason is that when nosymm is used, the orientation of all p orbitals of doublet F (involved in homolytic cleavage) and singlet F+ (involved in heterolytic cleavage) is fully random, however their wavefunctions are needed to construct initial wavefunction of promolecular state, which introduces randomness in physical components given by sobEDA.

The only workaround in the framework of sobEDA is adding a very slightly external perturbation in the calculation of doublet F and singlet F+, the most easiest way I think is adding a very small external field, namely adding "field=z+1" keyword in the F and F+ calculations (I've checked orbital isosurface map using Multiwfn, this treatment indeed removes arbitrariness of orientation of pz orbital for doublet F), this treatment should have negligible impact on total energy, but may make the energy component curves much smoother. I am not sure if this trick really works, but it is worth to try.

Best,

Tian

#25 Re: Quantum Chemistry » Solvation Energy or Solvation Gibbs free energy? » 2024-02-27 11:18:56

I don't know, I have no experience in using these keywords.

#26 Re: Quantum Chemistry » Solvation Energy or Solvation Gibbs free energy? » 2024-02-26 23:21:33

I never use SC,DoVacuum. The most reasonable way of calculating solvation free energy is taking the difference between the electronic energies with and without implicit solvation model.

#27 Re: Multiwfn and wavefunction analysis » sobEDA promol.gjf coordinate issue » 2024-02-26 19:48:10

Hello,

Your system.xyz is problematic. This file actually contains four atoms, however the first line is 2, it should be replaced with 4.

#28 Re: Multiwfn and wavefunction analysis » Question about IBSIW values from IGMH analysis » 2024-02-26 19:47:02

"10 Intrinsic bond strength index (IBSI)" is in main function 9

#29 Re: Multiwfn and wavefunction analysis » ¿How can I export all the orbitals to cube? » 2024-02-26 19:45:26

You can use subfunction 3 in main function 200 of Multiwfn to export cube file(s) for specific range of orbitals, it is extremely convenient.

#30 Re: Multiwfn and wavefunction analysis » Intramolecular H-bonds analysis » 2024-02-26 19:44:44

Dear Mostafa,

It is suggested to use IRI analysis, see Chemistry—Methods 2021, 1, 231–239 DOI: 10.1002/cmtd.202100007
Tutorial of performing IRI analysis using Multiwfn: http://sobereva.com/multiwfn/res/IRI_tutorial.zip

Best,

Tian

Board footer

Powered by FluxBB