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Hello,
There is no corresponding option in the post-processing menu of main function 4. You can simply use main function 4 to plot RDG instead of IRI.
Dear Roman,
This is because you didn't modify configuration coefficients to follow the convention of Gaussian, which is also the convention of the plain text file of Multiwfn. In the case of TDDFT of Gaussian, when reference state is closed-shell, the coefficients are normalized to 0.5 (because alpha and beta part are the same, only one of them is printed); however, in the plain text file you provided they normalize to 1.0. (In contrast, when Multiwfn directly loads configuration coefficients from ORCA output file, the convention is automatically converted).
Best regards,
Tian
1 In most case DFT works reasonably. For example, H2+H• -> H• + H2, DFT can nicely represent the whole PES.
2 MRPT is not absolutely necessary, depending on the specific reaction.
3 If transition metal is directly involved in the process, multireference treatment may be necessary, but still not always.
4 When excited state is involved, the situation is significantly more complex; whenever possible, using a proper multireference method is recommended, especially when transition metal participates in the process.
Dear Roman,
It is not a bug of Multiwfn. You forgot to fix the MO numbering convention when converting information from ORCA output to plain text file. In ORCA, MO index starts from 0, while in Multiwfn, the index starts from 1. So, all MO indices in the plain text file provided to Multiwfn must also start from 1, that means you should add all MO indices by 1 in the current plain text file.
I will modify the manual to make ORCA users aware of this point.
Best regards,
Tian
It is nothng, I'm glad to know that you finally made clear the situation.
Hello,
Multiwfn can export NMR curve data as NMR_curve.txt, which is a two-column text X-Y file, you can directly import it into e.g. Origin, or directly using gnuplot/qtgrace to plot it as a curve map.
Yes.
Perhaps it is just a bug, or the algorithm is not robust enough in rare case... (especially "downhill" is not a popular option)
Dear Alessio,
Multiwfn doesn't support SAPT. However, if you have Gaussian 16, I highly recommend to use sobEDAw energy decomposition method, which can be realized via Multiwfn in combination with Gaussian 16. See J. Phys. Chem. A 2023, 127, 7023−7035 for original paper, and http://sobereva.com/soft/sobEDA_tutorial.zip for tutorial. sobEDAw can provide very similar information to that of high-order SAPT, while the cost is significantly lower.
Best regards,
Tian
Your Multiwfn version is extremely old. Please update to the latest version.
The state 7 is dominated by MOs 174a -> 179a, if you perform NTO by Multiwfn for this state, the two NTOs of the dominate pair should quite like these two MOs. Also, the hole and electron generated by the hole-electron analysis of Multiwfn should be quite similar to 174a and 179a, respectively. Please beware that the index in ORCA output starts from 0 rather than 1 (Multiwfn).
Nonpolar part of SMD only contributes to electronic energy, you will understand this point if you read original paper of SMD. Moreover, it is independent of actual electron distribution but only dependent of coordinate, so nonpolar contributions to ground state and excited state energies are exactly the same, namely it doesn't contribute to vertical excitation energy, and doesn't affect electronic structure.
Note that the polar part of SMD is slightly different to PCM, because SMD defined a set of atomic radii focusing on reproducing experimental molecular solvation energy, these radii are commonly different to the default atomic radii used by the PCM in quantum chemistry codes under the default setting.
1 I cannot say it must be better, but w-tuned LRC has high probability better than PBE0 in this case.
2 No. The polar part of SMD is just PCM, and only polar part affects excitation energies and electronic structure of excited state.
The result is not necessarily wrong. Hyperpolarizability (beta) is often sensitive to frequency of incident light, static and dynamic beta at certain frequencies can easily differ by several times. Given that < β_HRS > contains squared beta components, it is not surprising that < β_HRS > calculated based on static and dynamic beta differ by nearly one order of magnitude.
It is indeed a misprint in the manual, I will fixed it. Thank you for pointing out.
In principle, evaluation of reorganization energies and H–R factors do not need NACME.
NACME is used by ORCA_ESD when evaluating internal conversion rate.
I seems that the elemenary step of generating D-THF is missing in the energy profile map. There should be a weakly interacting complex like TS'...THF, which corresponds to a PES minimum, and the TS' is the (unstable) molecule produced after passing through TS. THF will react with TS' to yield D-THF. Only when the complete reaction profile is constructed, the reaction rate can be estimated.
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).