Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Dear Tian,
Too many thanks for introducing me such a nice reference.
Sincerely,
Saeed
Dear Tian,
Unfortunately, our university has no access to the Elsevier publications. Could you please send me a copy of your so informative publication " http://dx.doi.org/10.1016/B978-0-12-821978-2.00076-3" through my email address?
Sincerely,
Saeed
Dear Tian,
I need a published work (as reference) in which advantages of double-hybrid DFT-functionals such as B2PLYP over the MP2 method are evidently described. Please let me know if you are aware of such reference.
Sincerely,
Saeed
Dear Tian,
Thank you very much.
Sincerely,
Saeed
Dear Tian,
I am going to perform a SAPT analysis over a TS structure including three interacting monomers (reactant 1, reactant 2, and catalyst). I employed the below input file:
memory 55 gb
molecule {
0 1
C 2.74947400 -0.93640400 0.48209900
H 3.49029700 -0.82267000 -0.29673400
H 3.02876100 -1.37568200 1.43313800
N 1.49920500 -1.08196200 0.09593600
H 0.79818000 -1.28646600 0.81375700
O 1.08397300 -0.43267700 -0.92927200
--
0 1
C -3.07250700 0.06728000 0.22864700
N -4.15053900 0.17306000 0.63519100
Cl -1.53480000 -0.08654000 -0.34088400
--
0 1
C 2.60914700 1.25984000 0.55966600
H 3.34063800 1.52024200 1.29689800
C 1.75432400 1.49348800 -0.29579700
H 1.07864500 1.95426200 -0.98342600
units angstrom
no_reorient
symmetry c1
}
set {
basis 6-31g*
scf_type DF
guess sad
freeze_core True
}
energy('sapt2+(3)')
Unfortunately, calculation immediately terminates returning the below error message:
"psi4.driver.p4util.exceptions.ValidationError: SAPT third monomer must be a midbond function (all ghosts)".
It seems, SAPT needs specific consideration if more than two monomers is taken into account.
If possible, given this error, please revise this input file so that SAPT analysis could normally be performed as for two interacting monomers. I have not any experience about using "midbond function" in PSI4.
In advance, many thanks for your valuable time and kind attention.
Sincerely,
Saeed
Dear Tian,
Too many thanks for your highly valuable guidance.
If possible, to avoid any confusing and taking your valuable time again, please let me know how I can reach this purpose through a few more clarification or a simple example.
Sincerely,
Saeed
Dear Tian,
Please suppose one is going to compare SAPT results in gas and in a given solvent to figure out impact of solvent on the intermolecular interactions. It seems, to consider solvent effects, one can re-optimize gas phase geometry in the presence of given solvent (using SCRF keyword) and, then, this geometry is used for SAPT calculation but in the gas phase (without SCRF keyword). In fact, solvent effects are considered through gas phase geometry changes happen due to presence of solvent. Seemingly, this is the only way to include solvent effects in the SAPT calculations. Do you agree with me?
Sincerely,
Saeed
Dear Tian,
Many thanks for your kind attention and so valuable guidance. I will do exactly according to your so nice blog article.
Sincerely,
Saeed
Dear Tian,
I exactly want to reach orbitals interactions such as what is shown in Figure 5 of "Molecules 2024, 29, 5739. https://doi.org/10.3390/molecules29235739". Please excuse me, I could not attach only figure 5 and I had to include the article information.
In this article, authors have claimed that they used VMD to plot such nice orbital interactions. If possible, please let me know how I can reach such beautiful orbital interactions using VMD.
Sincerely,
Saeed
Dear Tian,
Thank you very much.
I will study the mentioned paper and, if possible and you kindly let me, I will contact you if I encounter any problems.
Sincerely,
Saeed
Dear Tian,
Could you please let me know how the isosurface regarding a given E(2) perturbation, e.g. LP(N)--->Pi*(C-O), could be visualized with VMD?
Sincerely,
Saeed
Dear Tian,
Thank you very much.
Sincerely,
Saeed
Dear Tian,
Please suppose a given "WFN" file is at hand. Is there any way to find which "method/basis set" is employed to generate such a file? Usually, this information is not included in a generated "WFN" file.
Sincerely,
Saeed
Dear Tian,
It was received, thank you very very much.
Sincerely,
Saeed
Dear Tian,
Could you please send me a copy of the above-mentioned DOI? I have no access to that.
Sincerely,
Saeed
Thank you very much.
Saeed
Dear Tian,
Your highly valuable and informative comments are so appreciated.
Please let me state that it seems the reference states in these two approaches should be interchanged. Indeed, the reference state in IQA is fragments in their isolated state while in many-body, this reference state is fragments in the fully optimized complex geometry.
Also, please let me ask you if possible provide much evident explanations. Frankly speaking, I cannot well understand your mean or, better, I cannot accept your rationalization while it can be of my wrong understanding.
Sincerely,
Saeed
Dear Tian,
Please suppose a trimer composed of three interacting monomers as, for instance, A...B...C. Also, assume the total electronic energy of this fully optimized trimer is calculated using Gaussian to be X.
You know much better than me based on the Interacting Quantum Atom (IQA), the total electronic energy of this fully optimized trimer is expressed as the sum of electronic energy of any monomer (namely, self atomic energy) plus the sum of pairwise (two-atomic) interaction energies. Using AIMAll, one can easily show that the total electronic energy of this trimer is identical to that obtained by Gaussian (X).
On the other hand, in terms of many-body contribution concept, the total electronic energy of this fully optimized trimer is the sum of electronic energy of monomer plus the sum of pairwise interaction energies (called two-body contribution) and plus an additional term namely three-body contribution. For many cases, three-body contribution is considerable and cannot safely be ignored.
The question is that:
Within IQA and only considering monomeric energies plus pairwise interaction energies, we can reach the value of X but an additional term namely three-body contribution needs to be included if one wants to reach value of X through many-body theory. Could you please let me know why these two approaches function quite different while both are quite reasonable?
Sincerely,
Saeed
Dear Tian,
Thank you very much.
Sincerely,
Saeed
Thank you very much.
Saeed
Dear Tian,
Some codes such as IGMPLOT recommends to use "wfx" instead of "wfn" when user uses PP basis set due to present one or a set of specific atoms in the whole system. Please let me know can we employ "mwfn" file for such cases for which "wfx" needs to be used?
Sincerely,
Saeed
Dear Tian,
If possible please let me ask a short question regarding the sign and value of DelSquar_Rho and ELF at sigma-hole and at Lump.
In a sigma-hole,DelSquar_Rho is essentially positive (where charge density is depleted) and the value of ELF approaches zero. On the other hand, at a Lump (such a lone-pairs of a hetero atom), DelSquar_Rho is essentially negative (where charge density is concentrated) and the value of ELF approaches one (1).
Are these statement correct?
Sincerely,
Saeed
Yes, you are quite right.
Using "density=current" leads both SCF and MP2 densities to be saved in the "chk" file which could simply viewed when "chk" is converted into a readable format such as "fch". But, if such "chk" file is directly loaded into Multiwfn, only SCF density is taken into account for AIM analysis. Consequently, to avoid an additional calculation (out=wfn, density=current leading to wavefunction file with MP2 density, the procedure) recommended by Tian is the best and perfect.
Saeed
Dear Tian,
Too many thanks for your kind attention to guide me with your perfect and very valuable comments.
Sincerely,
Saeed
Dear Tian,
Many many thanks for your highly valuable, professional, and novel comments. I was so enjoyed and learned.
Sincerely,
Saeed
Dear Tian,
Thank you very very much, my nice friend for your highly professional comments I have never been encountered with.
It seems, including or not including "density=current" in the Gaussian input file have not any impact. Indeed, after finishing a (for instance) opt+freq computation using MP2, the generated "chk" file must be converted into "fch" and then follow your instruction.
Sincerely,
Saeed
Dear Tian,
Recently, I studied PnB interaction in O2IPn...NCH systems (Pn= N, P, As, Sb, Bi). While, as many previous experiences, it is expected a satisfactory linear correlation exists between values of Rho at BCP and values of interaction energies, in the case under study, this correlation displays a very poor R*R value. On the other hand, a much more satisfactory correlation is obtained between values of interaction energy and Laplacian of Rho! I also found that the main problem is caused by two heaviest elements Sn and Bi. Indeed, if data associated with these two elements are removed from any regression, the resulted regression is highly improved.
Could you please let me know your highly professional explanation about such a strange and novel observation?
Sincerely,
Saeed
Dear Tian,
I have optimized a molecular structure using "MP2/genecp". Then, corresponding ".chk" file was loaded into Multiwfn to compute QTAIM descriptors at desirable BCP in the hope that the MP2 density is considered by Multiwfn. But, it seems SCF density has been used to perform QTAIM analysis.
As I checked, I have to prepare "wfn" file using "density=current" keyword to reach the goal mentioned.
Please, if possible, let me know if there is another way to force Multiwfn considers MP2 density when I load "chk" file in that and, I have not to perform an additional calculation for generating "wfn" file.
Sincerely,
Saeed
Thank you very much.
Could you also please let me know your comments on 1?
Dear Tian,
1- Many many thanks for the kindness you always kindly gift me making me guide with so valuable comments.
In addition to your valuable comments, please let me know if you know a detailed and evident reference regarding this topic. It seems I should pay much more attention to this issue and, thus, I am looking for the straightforward and complete lecture/text book/etc by which one gets understanding how the small-, medium-, or large-core shell is defined and regarded to an element.
2- It seems the results of DFT-SAPT are not so sensitive to the precision of "grac_shift" value. Do you agree?
3- I would be highly grateful if you introduce me a good lecture/tutorial in which asymptotically behaviour of DFT-SAPT functional is graphically presented (2-D plot of energy vs. distance or something like this) and shows how the "grac_shift" quantity corrects such behaviour (mathematical equations). Previously, I have had such a nice reference but, unfortunately, I cannot find that right now.
Please, in advance, accept my highest apology for taking your so valuable time.
Sincerely,
Saeed