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Dear Tian,
Too many thanks for your highest kindness, my nice friend.
Please be aware that, based on my experience, it seems when the Gaussian staff is asked about a problem, the personal licence is firstly checked by them and if one does not have a valid licence, the question is never answered.
On the other hand, please be aware that I did not employ any value for "%mem" and only used "%nproc=8" but, during link 906, I found that only one CPU is used. Taking your very valuable comment, I would employ a large number of "%mem" together with "%nproc=8" to see if link 906 is executed in a parallel manner.
Once again, thank you very much.
Yours sincerely,
Saeed
Dear Tian,
I hope you are doing well, my nice friend.
Based on following system monitor, it seems G 16 is not able to parallelize link 906 of the frequency calculations at the MP2 level and, despite using any desirable CPU numbers (e.g., %nprocshared=8), only one CPU is used. Are you agree with me? Indeed, this is one of the reasons why MP2 frequency takes too much long. Is there any way to force G 16 to perform MP2 frequency calculations using more than only one CPU numbers for some specific links?
Sincerely,
Saeed
Dear Tian,
Many many thanks for your highly kind attention and very valuable recommendation. Please, also, accept my highest apology for taking your valuable time while I well know you are extremely busy, my nice friend.
Please be aware that, taking your nice suggestion, I did perform two calculations using G16 and Orca 5.0.3 employing the method you introduced (HF/def2-SVP tight SCF) and both results are exactly the same making me completely relieved the prepared script works without any problem.
Yours sincerely,
Saeed
Dear Tian,
Taken the so nice "ORCA_CP.sh" script into account and a simple analysis on what this script does, I did edit it so that it becomes able to extract corresponding values for a given trimer complex including three monomers. This script is respectfully given as below. If possible, please confirm its content is completely correct so that I can use it for my purposes. Please be aware that this script extracts results only in atomic units and kcal/mol.
#This script is used to print binding energy for all output files
#Corresponding to the task created by Multiwfn (http://www.shanxitv.org/542)
#!/bin/bash
for inf in *.out
do
echo File: $inf
grep "FINAL SINGLE POINT ENERGY" $inf |cut -c 29-45|tr "\n" " " > tmp.txt
read Etot E1 E2 E3 E4 E5 E6< tmp.txt
echo " E(ABC) = $Etot Hartree"
echo " E(A)_ABC = $E1 E(A) = $E4 Hartree"
echo " E(B)_ABC = $E2 E(B) = $E5 Hartree"
echo " E(C)_ABC = $E3 E(C) = $E6 Hartree"
echo " Raw interaction energy:"
echo "$Etot-($E4)-($E5)-($E6)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo "627.51*($Etot-($E4)-($E5)-($E6))" |bc | awk '{printf "%10.3f kcal/mol\n", $0}'
echo " BSSE corrected interaction energy:"
echo "$Etot-($E1)-($E2)-($E3)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo "627.51*($Etot-($E1)-($E2)-($E3))" |bc | awk '{printf "%10.3f kcal/mol\n", $0}'
echo " BSSE correction energy:"
echo "($E4)-($E1)+($E5)-($E2)+($E6)-($E3)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo "627.51*(($E4)-($E1)+($E5)-($E2)+($E6)-($E3))" |bc | awk '{printf "%10.3f kcal/mol\n", $0}'
echo " BSSE corrected complex energy:"
echo "$Etot+($E4)-($E1)+($E5)-($E2)+($E6)-($E3)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo
rm -r tmp.txt
done
This script was checked for a ternary complex using Orca as well as G16 and corresponding results were highly close to each other; that is:
with G16: raw_interaction energy, corrected_interaction energy, and BSSE was calculated to be -24.74, -23.48, and 1.25 kcal/mol, respectively, while using Orca and executing this script, these values were computed to be -24.56, -23.30, and 1.26 kcal/mol. In consequence, if you also agree, the above script seems to work quite fine.
In advance, too many thanks for your kind attention and your highly valuable time.
Sincerely yours,
Saeed
Dear Tian,
Your kind attention to prompt reply with highly valuable confirmation is extremely appreciated.
Sincerely yours,
Saeed
Dear Tian,
Thank you very very much, my nice friend.
Is it true to state any given b value MUST be: 1-positive 2- not very small to be accepted?
Sincerely,
Saeed
Dear Tian,
Thank you very very much, my nice friend.
Is it true to state any given b value MUST be: 1-positive 2- not very small to be accepted?
Sincerely,
Saeed
Dear Tian,
Many Many thanks for your highly kindness to prompt reply with so nice comments.
The given b value is only an example, not a true value observed in a CDA. Consequently, based on your comments, the b value should always be within a few hundredths. If so, then its sign is never important because it should be ignored in any case (due to its small value). Consequently, talking about b is always meaningless.
Please let me ask in other way: when a b value is important and should be discussed? Could you please mention an example (even a hypothetical one)?
Once again, too many thanks for your valuable time and highly informative comments.
Sincerely yours,
Saeed
Dear Tian,
Too many thanks for your kind attention and very nice comments.
To make this discussion much more obvious, please let's consider data presented for the Triel-bonded complex HCN...GaF3 at the first message. As can be seen, in this complex, the primary donor-acceptor interaction is played through MO 25 for which d=0.135396 indicating that there is a slight electron donation by 0.135396 electrons from HCN to GaF3. At the same time, a back-donation by b= -0.024979 takes place from GaF3 to HCN. Since this b value is negative and is smaller than corresponding d by one order of magnitude, we can safely ignore that meaning that back-donation through MO 25 does not significant role within this complexation process. In addition, the other b values with positive sign are highly smaller than can be taken into account. Thus, in this complexation, back-donation never plays a significant effect. Please let me know whether you are quite agree with my statement.
Now, please consider a case for which the d and b value for the primary interaction to be 0.4256 and -0.2789, respectively. Please let me know your analysis about this negative (but not small) b value which is also in the same order of magnitude with d.
Sincerely,
Saeed
Dear Tian,
Many many thanks for your very kind attention and so informative comments.
You have stated that the very small negative value of b or d should be ignored (should be viewed as zero). Now, the question is that what value should be taken into account as very small negative value for d or b. In other words, we can claim that:
If d equals or less than (-X) and b equals or less than (-Y), then, these values should be ignored and simply viewed as zero. Please provide a quite reasonable value for X and Y so that I have a threshold at hand by which a reasonable and logical decision could be adopted when I am going to ignore a given d or b value. Should values such as d(or b)= -0.2584, -0.6589, -0.4583, -0.8925 be taken as very small negative and ignorable values? If no, how should their negative sign be interpreted? What about for values such as d(or b)= -0.0258, -0.0358, -0.0681, -0.0852?
Once again, too many thanks for your highly valuable time and energy.
Sincerely,
Saeed
Dear Tian,
***Please simply ignore all my emails regarding CDA and only reply to this forum, if possible. Some questions have been forgotten to be included in emails while all them are included here. Many thanks to the editable character of the forum posts.****
1- For a CDA, I have generated Gaussian input files regarding single-point calculations (to generate .fch files) as follows (the complex geometry was optimized at MP2(full)/aug-cc-pVTZ):
For complex:
#PBE1PBE/cc-pVTZ nosymm pop=full iop(3/33=1)
You have recommended to avoid using diffuse functions, hence, the "aug" prefix is removed.
For both fragments in the complex geometry:
#PBE1PBE/cc-pVTZ nosymm pop=full
Please let me know if the employed methodology is quite correct.
2- To avoid any problem and have complete consistency with manual and the order of printed results, I always define electron-donor (Lewis base) as fragment 1 and electron-acceptor (Lewis acid) as fragment 2. What does a negative d or b value mean in CDA and how should such negative value be chemically interpreted? Is it true to state that a negative donation (d) or a negative back donation (b) is quite meaningless (and should be ignored) even corresponding value to be considerable (e.g., d=-0.2358 or b= -0.2847)?
For a complex namely HCN...GaF3, the complex geometry was firstly optimized at MP2(full)/aug-cc-pVTZ. Then, Single-point Gaussian files were generated and I exactly used the methodology described in step 1 to do so. The CDA results are as follows:
Orb. Occ. d b d - b r
1 2.000000 -0.000000 -0.000001 0.000001 -0.000001
2 2.000000 -0.000042 0.000303 -0.000345 0.000169
3 2.000000 -0.000000 -0.000005 0.000005 -0.000003
4 2.000000 -0.000000 -0.000000 0.000000 -0.000000
5 2.000000 -0.000000 -0.000000 0.000000 -0.000000
6 2.000000 -0.000000 0.000000 -0.000000 0.000000
7 2.000000 -0.000000 -0.000000 0.000000 0.000001
8 2.000000 -0.000000 -0.000000 0.000000 0.000001
9 2.000000 0.000399 -0.000001 0.000400 0.000038
10 2.000000 -0.000066 -0.000001 -0.000065 -0.000002
11 2.000000 -0.000026 -0.001229 0.001203 -0.000745
12 2.000000 -0.000015 -0.000548 0.000533 -0.000386
13 2.000000 -0.000000 -0.000043 0.000043 -0.000004
14 2.000000 -0.000000 -0.000043 0.000043 -0.000004
15 2.000000 0.000075 -0.002470 0.002545 0.001618
16 2.000000 -0.000001 -0.000016 0.000016 0.000111
17 2.000000 -0.000001 -0.000016 0.000015 0.000110
18 2.000000 0.004235 0.000056 0.004180 0.007580
19 2.000000 0.000961 -0.001541 0.002502 0.016795
20 2.000000 0.000017 0.000495 -0.000477 0.001110
21 2.000000 0.000017 0.000495 -0.000477 0.001111
22 2.000000 0.000003 0.000016 -0.000013 0.000076
23 2.000000 0.000003 0.000016 -0.000013 0.000076
24 2.000000 0.012701 -0.000284 0.012984 0.004926
25 2.000000 0.135396 -0.024979 0.160375 0.181747
26 2.000000 0.008959 0.000255 0.008704 0.022258
27 2.000000 0.008962 0.000255 0.008707 0.022242
28 2.000000 0.044012 0.007505 0.036507 -0.153321
29 2.000000 0.001341 0.002769 -0.001428 -0.019889
30 2.000000 0.001339 0.002769 -0.001430 -0.019884
31 2.000000 0.029733 -0.006341 0.036074 -0.200001
32 2.000000 0.000130 0.001295 -0.001165 -0.008365
33 2.000000 0.000132 0.001296 -0.001163 -0.008322
34 2.000000 -0.000482 -0.000715 0.000233 -0.004575
35 2.000000 -0.000484 -0.000716 0.000232 -0.004605
36 2.000000 -0.000000 0.000000 -0.000000 -0.000000
37 0.000000 0.000000 0.000000 0.000000 0.000000
38 0.000000 0.000000 0.000000 0.000000 0.000000
39 0.000000 0.000000 0.000000 0.000000 0.000000
40 0.000000 0.000000 0.000000 0.000000 0.000000
......
-------------------------------------------------------------------
Sum: 72.000000 0.247300 -0.021423 0.268723 -0.160136
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 0.3777
Occupation number of orbital 25 of the complex: 2.00000000
Orbital 4 of fragment 1, Occ: 2.00000 Contribution: 2.42 %
Orbital 5 of fragment 1, Occ: 2.00000 Contribution: 64.61 %
Orbital 18 of fragment 2, Occ: 2.00000 Contribution: 1.09 %
Orbital 21 of fragment 2, Occ: 2.00000 Contribution: 19.40 %
Orbital 24 of fragment 2, Occ: 2.00000 Contribution: 3.45 %
Orbital 30 of fragment 2, Occ: 0.00000 Contribution: 7.24 %
Sum of values shown above: 98.21 %
Occupation number of orbital 25 of the complex: 2.00000000
FragA Orb(Occ.) FragB Orb(Occ.) d b d - b r
3( 2.0000) 21( 2.0000) 0.000000 0.000000 0.000000 -0.008233
3( 2.0000) 30( 0.0000) -0.011730 0.000000 -0.011730 0.000000
4( 2.0000) 21( 2.0000) 0.000000 0.000000 0.000000 -0.008355
5( 2.0000) 18( 2.0000) 0.000000 0.000000 0.000000 -0.025181
5( 2.0000) 21( 2.0000) 0.000000 0.000000 0.000000 0.175760
5( 2.0000) 24( 2.0000) 0.000000 0.000000 0.000000 0.058671
5( 2.0000) 30( 0.0000) 0.117119 0.000000 0.117119 0.000000
5( 2.0000) 31( 0.0000) 0.013532 0.000000 0.013532 0.000000
5( 2.0000) 38( 0.0000) 0.011786 0.000000 0.011786 0.000000
5( 2.0000) 52( 0.0000) 0.007743 0.000000 0.007743 0.000000
14( 0.0000) 21( 2.0000) 0.000000 -0.010944 0.010944 0.000000
16( 0.0000) 21( 2.0000) 0.000000 -0.005755 0.005755 0.000000
As can be seen, in the MO 25 of complex, the primary source of donor-acceptor happens during which an electron value by d= 0.135 is donated from fragment 1(HCN, Lewis base) to fragment 2 (GaF3, Lewis acid) but, at the same time, a back-donation by b= -0.0250 e happens from LA to LB in MO 25 of complex. But this back-donation is negative and made me confused chemically. Why this value is negative and how should be explained? The sum value of b is also negative which is not understandable and explainable; why?
There are some cases in which, EVEN, the value of a given donation (d) is also negative!
3- Within a CDA, orbital interaction diagram can also be plotted. In this diagram, two fragment orbitals any of which has a contribution of 10% or more build an orbital of complex by a red link. Is there any way to reduce this threshold value so that FO orbitals with a contribution less than 10% (e.g., 5%) are also linked to a complex orbital? Indeed, in a case, a complex orbital is constructed by 80% of FO on one fragment and 5.5% of FO of other fragment but the latter does not show a red link to the complex orbital due to threshold issue.
Sincerely yours,
Saeed
Dear Tian,
Many many thanks for your kind attention to make me guide with your highly valuable comments.
Sincerely yours,
Saeed
Dear Tian,
Could you please let me know what is the advantage(s) of SCS-MP2 method with respect to the MP2 one? For instance, what is advantage of a SCS-MP2 wavefunction with respect to the MP2 wavafunction? Can we claim the SCS-MP2 geometry and energy is more accurate than the MP2 geometry and energy?
Finally, which of SCS-MP2 and MP2 takes into account the "electron correlation" and "dispersion effect" in a more accurate manner?
In advance, too many thanks for your kind attention and, valuable time and energy.
Sincerely yours,
Saeed
Dear Tian,
My highest and warmest gratitude is presented to you for your valuable and nice comments; thank you very very much.
Sincerely yours,
Saeed
Dear Tian,
Too many thanks for your highly kind attention to provide such very valuable, informative, and very nice comments. As always, I really extremely enjoyed and very learned from your comments. I will carefully study the article you so kindly did introduce me, my nice friend.
But, there is is challenging question in my mind! Professor Ibon Alkorta works on non-covalent interactions for years and he is quite expert in this field. In the almost all his study he employs only MP2 method in conjunction with a very large basis set such as aug-cc-pVTZ for geometry optimization purpose in the intermolecular XB- or HB-bonding mostly published in ASC journals! Could you please let me know, considering such very valuable advantages of DFT methods,why he always use MP2?
Yours sincerely,
Saeed
PS. I also asked you another question in "quantum chemistry forum" regarding energy decomposition using extralink 608. I would be highly grateful if you kindly answer this question as well.
Dear Tian,
If you kindly let me, I like to ask a short question regarding using MP2 method versus dispersion-corrected DFT functionals within geometry optimization.
In an article (while I could not find that, it had been published in J. Phys. Chem. A if I am not wrong), it was stated that dispersion effects are very important in non-covalent interactions such as intermolecular hydrogen- or halogen-bonding and must be strongly be considered. In such cases, MP2 is quite preferred over dispersion-corrected DFT functionals such as B3LYP-D3(BJ) for geometry optimizations since MP2 is much more robust than dispersion-corrected DFT functionals to consider dispersions. On the other hand, while MP2 is a generalized method and always (in any case of non-covalent interactions) gives reasonable results for dispersion effects, the dispersion-corrected DFT functionals are highly case-dependent methods. For instance, if B3LYP-D3BJ gives good results for Cl...Cl interaction, it does not necessarily gives good results for N...Br interaction as well. Please let me know whether or not you completely agree and confirm reasonableness of this statement.
In advance, too many thanks for your kind attention.
Sincerely,
Saeed
Dear Tian,
I hope you are doing well and all is going best with you.
Please consider the below Gaussian route:
#P b3lyp/6-31g* Extralinks=L608
I also have included -5 5 (minus five-space-five) at the end of the molecular specification after a blank line. The part of output I am looking for is as follows:
ET= 138.677437 EV= -438.305045 EJ= 122.475098 EK= -18.233408 ENuc= 56.268500
A=0 I= 1 IExCor= 402 IRadAn= 5 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
HFx= 0.000000 0.000000 1.000000 0.000000 0.000000
DFx= 0.000000 0.000000 1.000000 0.000000 0.000000
DFc= 0.000000 0.000000 1.000000 0.000000 0.000000
ENTVJ= -120.884010 Ex= -18.153704 Ec= -0.933250 ETotM2e= -258.7993810258 ETot= -139.9709643500
If you kindly let me, I am going to ask some question as follows:
1- It is known that: Ex: Exchange term = EK * ScaHFX + DFT-Exchange * ScaDFX. Thus, one can write: DFT-Exchange energy=[Ex-(EK * ScaHFX)]/ScaDFX.
While the value of ScaHFX is characterized with only one number (here, 0.200000), several numbers (as, 0.800000 0.720000 1.000000 0.810000) are given for ScaDFX. Consequently, if one wants to compute value of DFT-Exchange energy based on the equation mentioned above, which of these numbers should be considered for ScaDFX?
2- The value of E_Tot (SCF energy), defined as ET + EV + EJ + Ex + Ec + ENuc which in this case is -139.9709643500 must be equal to the value of HF-energy which is always taken as the total electronic energy of the given system and, in this case is E(RB3LYP) = -139.970964347. Is my statement quite correct? Please be aware that I did perform another calculation using M06-2x/aug-cc-pVTZ level and include (-55 5) at the end of molecular specification but, surprisingly, a significant difference by ca. 2 kcal/mol was found between these two energy values! Could you please let me know the origin of such a difference?
3- What is the meaning of "ETotM2e" whose value in the current case is -258.7993810258?
In advance, your kind attention is highly appreciated and please accept my deepest apology for taking your valuable time, my nice friend.
Yours sincerely,
Saeed
Dear Tian,
Too many thanks for your highly valuable and informative comments, my nice friend.
Sincerely,
Saeed
Dear Tian,
Within an AIM analysis if and only if a bond path is recognized between two interacting atom, then, one can conclude that these two atoms are bound while finding just a BCP does not guarantee their binding. In other words, a BCP may be found between two atoms A and B but they are not connected with a bond path; thus, they are not bonded (but due to presence a BCP between inter-nuclei distance, they somewhat interact together).
Please let me know I am right or wrong, my nice friend.
Sincerely yours,
Saeed
Dear Tian,
Thank you very very much, my nice friend.
Sincerely,
Saeed
Dear Tian,
Recently, 21th November 2022, you have updated Multiwfn and in the "update" tab of "http://www.shanxitv.org/multiwfn/" it has been stated that the update associated with "2022-Nov-21" includes two "3.200.19" and "4.200.19" sections in the manual. Unfortunately, these two new sections are not present in the manual. Could you please perform a check?
Yours sincerely,
Saeed
Dear Tian,
Too many thanks for your highly valuable confirmation; you made me happy.
Since the smallest value is very close to zero and the largest value is very close to 100, once can understand why you select 0-100 as the lower and upper limits.
Sincerely,
Saeed
Dear Tian,
Thank you very much for a prompt reply with nice explanations. Please let me make my meaning more evident taking a simple example into consideration.
Please, suppose the F...N XB interaction in binary complex F(1)-F(2)...N(3)-C(4)-H(5). The IGMH analysis was performed over the optimized complex and the generated "atmdg.txt" includes below values:
Atom delta-g indices of fragment 1 and percentage contributions
Atom 2 : 0.017468 ( 97.05 % )
Atom 1 : 0.000531 ( 2.95 % )
Atom delta-g indices of fragment 2 and percentage contributions
Atom 3 : 0.016134 ( 89.64 % )
Atom 4 : 0.001795 ( 9.97 % )
Atom 5 : 0.000070 ( 0.39 % )
Atom pair delta-g indices and percentage contributions (zero terms are not shown)
2 3 : 0.015670 ( 87.06 % )
2 4 : 0.001729 ( 9.60 % )
1 3 : 0.000464 ( 2.58 % )
2 5 : 0.000069 ( 0.38 % )
1 4 : 0.000066 ( 0.37 % )
1 5 : 0.000001 ( 0.01 % )
Sum of all atom pair dg indices: 0.017999
My interpretations are as follows. Please confirm they are quite correct or please correct my mistakes.
1- Atom F(2) of fragment 1 contributes in the inter-fragmentation by 97.05%. Indeed, in the whole inter interactions between fragments 1 and 2, 97.05 out of 100 should be related to atom F(2) of fragment 1.
2- Atom N(3) of fragment 2 contributes in the inter-fragmentation by 89.64 %. Indeed, in the whole inter interactions between fragments 1 and 2, 89.64 out of 100 should be related to atom N(3) of fragment 2.
3- Inter interaction between atoms F(2) and N(3) constructs 87.06 % of total (whole) mutual interactions between fragments 1 and 2.
4- Since the smallest and largest value of atom delta-g index is 0.39 and 97.05, respectively, we have to adjust values in the "trajectory" menu of VMD between 0.3 and 97.5 to quite properly color different atoms of two fragments. In this way, if the RGB (red....green...blue) coloring scale is selected, those atoms having larger value of atom delta-g index (F2 and N3) should be colored as deep blue.
In advance, many thanks for your kind attention.
Sincerely,
Saeed
Dear Tian,
Your highly nice and informative comments and presentations are extremely appreciated, my nice friend.
I have downloaded the latest version of Multiwfn; thank you very much.
Please, also , let me state another concern.
In the "atomdg.pdb" file, the value of delta_G_atom is recorded which corresponds to the atomic contribution percentage within any fragment. Theses values, then, can be plotted in a colored manner using "occupancy" option for coloring method, as you nicely described and presented. It seems, instead of atomic delta_G, the values of delta_G_pair to be much more appropriated when we are going to plot colored map since these values include contribution of both atomic fragments which are interacting. Do not you think so?
Sincerely,
Saeed
Dear Tian,
If possible, please let me ask a very short question.
In the Multiwfn manual, it is stated that the "occupancy" field in"atmdg.pdb" file records the.....
I could not find the word or phrase "occupancy" in the generated "atmdg.pdb" file. So, while there is not such a phrase in the "atmdg.pdb" file, how can VMD read corresponding values?
Sincerely,
Saeed
Dear Tian,
Thank you very very much.
Sincerely,
Saeed
Dear Tian,
I saw the below question in RG which seems to be interesting if is paid attention. This question attracted my attention, as well. I do not know whether such a question is basically correct and logical. Seemingly, the researcher wants to know which part of energy (SCF or correlation portion) is corrected for BSSE. Please, if possible, let me know your highly valuable opinion about this question.
In advance, too many thanks for your kindness.
Sincerely,
Saeed
*************************************************
By Ossame Abdeen(https://www.researchgate.net/topics):
In GAMESS SCF-MI (self-consistent field-molecular interaction) method that makes a correction to the BSSE (basis set superposition error), it is said in GAMESS documentation that this method does not work at correlated levels such as MP and DFT levels.
I have previously carried out calculations with Gaussian09 at MP2 levels with BSSE corrections.
My question is:
are BSSE values in GAMESS and Gaussian necessarily limited to HF levels of calculations and the values are used after that in the correlated levels of calculations?
****************************************************
Dear Tian,
Your kind attention to prompt reply with highly valuable and nice comments is extremely appreciated, my nice friend.
I am going to study that part you kindly recommended and I will contact with you if any problem is again encountered.
Sincerely yours,
Saeed
Dear Tian,
Multiwfn is nicely able to compute contribution of two interacting atoms in the corresponding ELF basin. Indeed, for two atoms X and Y, Multiwfn can determine contribution of each atom in V(X,Y) which is formed due to interaction. There are some cases, particularly in non-covalent interactions, in which V(X,Y) is not formed but a BCP is. I want to know whether Multiwfn can compute contribution of two interacting atoms in their QTAIM BCP. If so, could you please let me know how?
Sincerely,
Saeed
Dear Tian,
Many thanks for your highly valuable and informative comments particularly this point that "charge transfer effect is also included in EDD".
Sincerely,
Saeed