Multiwfn forum

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.

Regards,

Camps

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

https://s9.postimg.org/6msxrfzx7/help.png

best regards,
Mest

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 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,
Jingbai

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".

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.

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

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

em...
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.