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The MBIS code in Multiwfn currently is in experimental status, and was directly contributed by other people (Frank Jensen). I intend to polish and parallelize this piece of code soon, at that time perhaps I will add an option to export the intermediate quantities. Currently you have to manually modify the source code to realize this pupose (please search "subroutine MBIS" in population.f90)
Dear Prasanta,
I don't have much experience in extracting 2RDM. If you only need 1RDM for CCSD(T), I suggest using PSI4, the steps are described in Section 4.A.8 of Multiwfn manual.
Tian
Dear Keelan,
According to kinetic energy density interpretation of ELF by Savin, ELF can also be calculated at MP2 and CCSD levels in terms of natural orbitals. This point has been mentioned in "9 Electron localization function (ELF)" of Section 2.6 of latest version of Multiwfn manual.
Best,
Tian
Input for example mol scaleminmax 0 1 -0.06 0.06 in VMD console window, where -0.06 and 0.06 are your expected lower and upper limits of color scale. Also you can directly modify the .vmd plotting script provided in Multiwfn package to adjust default color scale range.
I strongly do not recommend invoking cubegen in this situation, because the time consuming will be higher. The ESP code in Multiwfn of latest version is never slower than cubegen for this purpose, and when built-in ESP code is used, a special treatment is automatically used to significantly reduce cost.
Regarding the number of points to be calculated, it is controlled by the commands in ESPiso.txt:
5
1
3 <---- High quality grid for evaluating electron density
2
0
5
12
1 <---- Medium quality grid for evaluating ESP, which is much more expensive than evaluating electron density
2
Please carefully clarify how did you plot the electrostatic potential surface. Multiwfn has extremely flexible functions in analyzing ESP, there is no unique way of plotting this map.
CHELPG and MK do not involve iteration process. They are obtained simply by solving a set of linear equations
Result of Hirshfeld-I charges is independent of initial guess. Although a good guess may lead to faster convergence, it is not easy to determine an evidently better guess than Hirshfeld charge.
Hello,
There is no so-called initial guess for calculating partial charges. Partial charges only depend on the wavefunction loaded into Multiwfn.
The larger the deviation of printed <S**2> to ideal <S**2>, the larger the spin contamination. However, there is no widely accepted definition of percentage spin contamination.
Please make sure that you are using VMD 1.9.3 (NEVER use VMD 1.9.4 development version). And make sure that you have exactly followed the steps described in Section 3.23.1 of Multiwfn manual or the video tutorial https://youtu.be/e4FpVc9ao48, I suggest you first reproducing the example.
For ideal biradical singlet system, an alpha and a beta electron occupy an alpha spin orbital and a beta spin orbital, respectively, and the overlap between the two orbitals is negligible. While other occupied MOs are basically paired. In this case, according to the equation of evaluating expectation of S^2 operator in Section 3.100.5 of Multiwfn manual, <S^2> will be 1.0.
Ideal spin multiplicity of singlet is 0, therefore spin contamination currently is 0.9770. For an ideal singlet biradical, it is 1.0.
S is solved according to: S(S+1)=<S**2>
I just updated Multiwfn on official website, now you can use "vdwrfile" in settings.ini to replace the default van der Waals radii.
Corresponding new option in settings.ini:
vdwrfile= none // The path of the file defining the van der Waals (vdW) radii, affecting atomic sizes in GUI window and some analysis results. "examples\element_vdwr.txt" is a template, you can modify it and specify it as the file. If write "none", default vdW radii (bondi) will be used.
You need to use option 3 in subfunction "7 Geometry operation on the present system" in main function 300 of Multiwfn to rotate the system first.
Tian
Temporarily I don't have a clear plan to make Multiwfn derive the parameters in Fig. 1. In fact they can be very easily measured in VMD program based on the surface vertices and surface extrema exported by Multiwfn.
Tian
Please check "(3) Analysis of local molecular surface based on Basin-like partition" in Section 3.15.2.2 of Multiwfn manual, there is a brief introduction of the basin-like surface analysis algorithm used in Multiwfn.
Tian
Spin multiplicity is not directly shown in spectrum, it is only indirectly reflected in the simulated spectrum (spin multiplicity affects position of NMR chemical shifts).
Just perform a regular frequency analysis task for them, you will obtain enthalpy.
"0 1" in line 8 of your gjf file indicates net charge is 0, spin multiplicity is 1.
By the way, "=noraman" is completely redundant. For DFT, Gaussian doesn't calculate Raman activity by default.
Spin multiplicity is defined in Gaussian input file. It is not directly relevant to Multiwfn.
There is no evident problem. But I strongly suggesting using Multiwfn to simulate NMR spectrum, because Multiwfn is able to consider atomic equivalency of the three hydrogens in methyl group, this point is important. Also Multiwfn is also able to consider conformational weight. Please check Section 4.11.10 on how to correctly plot NMR spectum via Multiwfn, there are many examples.
Best regards,
Tian
I double checked it, it should be surface distance projection map. There is an example in Section 4.300.8 of manual.
I don't exactly understand your question.
If you just want to save the plotted map to .png file, in the post-process menu of main function 4, select "0 Save the graph to a graphical file in current folder". By default, the graphical format is png.
If you don't know how to plot this kind of map, please check rich examples in Section 4.4 of Multiwfn manual.
Dear Alessio Macorano,
Just write net charge and spin multiplicity in .gjf file according to actual situation. If ethyl acetate is not deprotonated, they should be 0 1, while if it has deprotonated, they should be -1 1.
Best,
Tian
In fact there is no atomic coefficients, only coefficient of basis functions in MOs can be obtained.
If they discussed contribution of atoms to HOMO, or equivalently, studied composition of atoms in HOMO, you should perform orbital composition analysis, namely the function you mentioned. Currently I don't have enough time to carefully look at that paper, you may contact corresponding author. Please first guarantee that the calculation level and geometry you used are exactly identical to those in their study.
How to install Multiwfn on windows?
Please check Section 2.1.1 of Multiwfn manual. Briefly speaking, you do not need to install, just decompress the package and use it.
Please compress your wavefunction file and then send it to my E-mail, I will check. Please also attach Gaussian input file.
Which CP index did you input in Multiwfn? According to your screenshot, CP56 should be used to evaluate H-bond strength.
Yes, option 14 aims for this purpose.
Dear Martin,
Perhaps not only the sigma-hole region, but also other regions on local vdW surface of Cl show positive ESP. I suggest carefully checking ESP colored vdW surface map.
In addition, the algorithm of determining the area is slightly different. Note that each surface triangle is composed of three surface vertices. In the case of option 11, a surface triangle is considered if function value at its center satisfies the threshold; however, in option 14, a surface triangle is considered only if function values at all its three vertices satisfy the threshold.
Best,
Tian