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In the main function 4 of Multiwfn, there are many ways to define plotting plane, please carefully check Section 3.5.2 of Multiwfn manual. Perhaps you need to manually input coordinates of three vertices to propely define the expected plotting plane.
4-2 is correct.
The choice of concentration depends on the form of Gibbs free energy, concentration dependent delta-G or standard state delta-G.
The change of the radius doesn't necessarily improve geometry optimization convergence for systems containing Br atom, but as it solved your problem, it is acceptable. Using the SMD18 radius, even for PBE0, should be generally better (in the accuracy of energy aspect) than the original SMD radius.
It is seemingly reasonable, but I am not sure if the result will be better than tuning w with only considering N and N-1 states, especially when other excited states are also to be studied.
I don't know what is the difficulty you are exactly facing now, please further clarify the problem to be solved.
No. The electronic states involving in w-tuning are independent of the excited state(s) of interest. You should follow the standard way of tuning the w parameter, and then the w parameter is used for calculating all excited states.
I suggest using tigher SCF and opt thresholds, and slightly adjusting structure along imaginary mode, and then retry. Try you best to eliminate any imaginary frequency. (However, if you make sure that those groups have little impact on the result of your interest, you may simply replace them by hydrogen atoms...)
You should check eigenvalues of Hessian of electron density, rather than Cartesian components of Laplacian of electron density. They are different.
Because your .gbw file was generated by ORCA 6, you must set "orca_2mklpath" in settings.ini of Multiwfn to the orca_2mkl in ORCA 6 folder.
orca_2mkl of ORCA 5 is incompatible with .gbw file of ORCA 6.
There is no evident problem in your keywords. I suggest carefully checking atomic motions of the imaginary frequencies to evaluate the possible reasons. (or using Gaussian 16 instead, which is more robust and has analytical Hessian of TDDFT)
The function introduced in Section 3.100.15 and exemplified in Section 4.100.15 of Multiwfn manual can calculate overlap integral between orbitals of two different wavefunction files.
Hello,
First there is a big error: If you select "1 Electron density (rho)" in "1 Select real space function", then electron density will be calculated by Multiwfn based on wavefunction, however, cube file cannot provide wavefunction to Multiwfn (it can only provide grid data to Multiwfn. Please carefully check Section 2.5 of Multiwfn manual for details).
Please solve this issue first.
By the way, when you hope to use an external grid data to define the function to be studied/plotted, you should set "iuserfunc" in settings.ini to -1 (linear interpolation) or -3 (B-spline interpolation), then load cube file to Multiwfn after launching it, and then select "100 User-defined function" as the function to be studied/plotted in the real space function selection interface.
Best,
Tian
If you include "dG_solv + 1.89" into "E=" in settings.ini, then you do not need to manually add it to G_gas, otherwise you need to manually add them up.
The 3D isosurface map you illustrated corresponds to orbital wavefunction, green and blue parts correspond to positive and negative phases, respectively. The contour line map of "4 -> 4 (Value of Orbital wave-function)" directly corresponds to the 2D-map on the slice plane of this isosurface map."Orbital probability density" is square of "Value of Orbital wave-function" (according to the well-known Born's probability interpretation of wave function).
The option "5 Use built-in contour values suitable for special purpose" is designed for quickly setting contour values for plotting specific kind of real space function. You can use it for convenience but it is never always needed.
1 If you want to obtain G in solvent phase, you should put E_gas + dG_solv into settings.ini of Shermo, otherwise solvent effect will be missing.
2 The default grid (int=ultrafine for G16) is completely adequate.
3 When two energetic results will be compared with each other, or taking their difference, integration grid setting must be exactly the same.
4 It is true (at least for present purpose).
5 calc5 is meaningless. opt and freq tasks must be conducted at the same computational level (including the use of solvation model, which affects potential energy surface).
1 You can try to calculate a ground-state single point energy using both of them, and see if their results are the same. If not the same, use B3LYP/G keyword in ORCA and check.
2 libxc(B3LYP) is required because functional derivative of native B3LYP is not implemented. It can be used for both ground and excited state calculations, but its speed may be slightly slower than the native code, you can perform test to confirm.
3 Both of them are acceptable.
Section 3.5 describes plotting plane map (realized by main function 4 of Multiwfn), including contour line map. LUMO (or other orbitals) wavefunction is a 3D real space function, in order to plot it as a contour line map, you need to specify one or more contour values (Note that "isosurface value" or "isovalue" is only involved in 3D isosurface map, which can be plotted by main function 5).
Hope this clarifies enough.
You only mentioned you need to evaluate excitation energy. If you also need to calculate interaction energy, then diffuse functions will be needed for 2- or 3-zeta basis sets.
1 This does not constitute a necessity for adding diffusion functions.
2 When diffuse functions are added, LUMO and/or other unoccupied MOs may be quite diffuse, in this case they do not have clear chemical meaning (this phenomenon may be more obvious when HF composition of the employed DFT functional is relatively high).
Hi,
Dispersion effect of sobEDA is considered based on DFT-D3 dispersion correction, which doesn't affect electron density but only affects potential energy surface.
Classic electrostatic interaction doesn't affect electron density, it is a energetic term calculated based on existing charge distribution.
In the process of occurrence of interfragment interaction, it is well-known that only steric effect (mostly corresponding to repulsion and exchange terms) and polarization effect (corresponding to orbital interactions) notably change electron density, the two parts can be separatedly characterized in ETS-NOCV analysis, which can be easily realized by Multiwfn. Please check Section 3.26 of Multiwfn manual for theoretical background and Section 4.23 for abundant examples.
Best regards,
Tian Lu
Development of Multiwfn 3.8 starts from 2020-Aug, during the last 5 years it was very actively developed, now it is the right time to release its formal version, it has been very stable and no bug is known. Now it can be downloaded from "download" page of Multiwfn website. All new functions, improvements and bug fixes with respect to Multiwfn 3.7 can be found in "Update History" page on the Multiwfn website.
From 2026, new naming convention of Multiwfn will be applied. For example, Multiwfn released on Jun-4, 2026 will be named as Multiwfn 2026.6.4, and binary package of Windows version will be Multiwfn_2026.6.4_bin_Win64.rar. The new convention will make users clearly recognize the date of update. No developement version will be released in the future, there will only be formal versions, fully distinguished by version names (directly corresponding to release date).
Thanks all users for supporting Multiwfn and citing Multiwfn original papers in their publications!
Dear Sid,
Cube files of hole and electron are exported separatedly by the hole-electron analysis module of Multiwfn. You should load both of them into VMD, and make them visible as isosurface style, but with different colors (e.g. green for electron and blue for hole).
Best,
Tian
Thank you for the reply,
If you don’t mind, could you help me understand this in a little more detail? Because I thought that in a charge-transfer state where certain atoms (that received charge) are significantly negatively charged, at least those atoms should need to be treated with diffuse functions.
CT excitation doesn't necessarily lead to heavily negatively charged atoms. However, when it is indeed true, adding diffuse functions for those atoms may improve result.
How can I plot the potential energy curves and dipole moment curves and know the transition of dipole moment of excited states in Gaussian 16 software?
If you perform potential energy surface scan with an excited state calculation method (for example, using "scan" together with "TD(root=x)" keyword), you will be able to obtain energy and transition dipole moment of state x for every point of the scan coordinate. If you also need dipole moment of the excited state, also try to add "pop=always".
You do not need to add diffuse functions for common CT states. Only Rydberg states, and excitation state calculations for negatively charged system, need diffuse functions.
Hello,
This is completely beyond the scope of wavefunction analysis, I don't have intention to implement these features in Multiwfn. There have been many available codes to print Huang-Rhys factor for electronic transition, including Gaussian (please search "HuangRhys" in manual), ESD module of ORCA, Dushin, FCclasses.
Dear Saeed,
Happy new year
This observation implies that the automatically determined bonding doesn't fulfill your expectation. You need to use $CHOOSE keyword to customize bonding relationship, please check NBO manual. All atoms directly or indirectly connected by "BD" will be regarded as a single fragment.
Best,
Tian
If the output file was obtained under Powershell, you need to change the encoding of this file from Unicode (default) to ASCII/ANSI, or run the command like D:\orca611\orca test.inp | out-file test.out -encoding ascii. If it is not the case, please open the ORCA output file via text editor, and check if excited state information has been normally printed.
Example:
# MP2/cc-pVTZ density out=wfx
...
D:\test.wfx
Then you can use the test.wfx as input file of Multiwfn to perform various wavefunction analyses.
If you are using Gaussian >=G09 C.01, then "density" can be omitted, because "density" is the default setting in the case of "out=wfx".
Multiwfn doesn't directly provide a function to calculate EET, and I don't know what is the coefitions (coefficients?) you referred to. PS: Frankly speaking, I am not familiar with EET calculation.