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Dear Prof. Tian Lu,
Thank you for reply. I actually tried this calculation using the guess=mix key word in the template.gjf file but got an error during the promolecular state calculation. Then, I tried the same calculation without the guess=mix keyword but still using the unrestricted mode by using the "u" before the basis function and the calculation completed successfully. However, whether the process is correct or not is still a question to me. Also, I wish to mention that the system.xyz file had the coordinates of the OSS optimized geometry using both the unrestricted mode and also the guess=mix keyword. I hope with some trial and error, I might come to a conclusion. Once again, thank you Sir for your reply and please help me out with any further information on this topic.
With regards
Mudit
Respected Prof. Tian Lu,
Hello Sir, I have a question regarding the EDA calculation of Open Shell Singlet systems using sobEDA. Can we use sobEDA for calculating interaction energy of OSS and if it is possible then what will the input type ? For example if my level of theory is PBE1PBE/def2svp then will it be suffice to use UPBE1PBE/def2svp or I will also have to use the keyword 'guess=mix' in the input line of the template.gjf file. Also, if there is some other way of proceeding with such calculations, please help me with it. I shall be grateful for your help. Thank you.
With regards
Mudit
Thank you so much for kind reply. I will try to run the calculation again.
With regards
Mudit
Respected Prof. Tian Lu,
First of all congratulations!! to you for your new publication in JCP. It contains a wealth of information and surely I will try to read it thoroughly.
Coming back to my query, Sir, recently I have been trying to perform ETS-NOCV analysis in Multiwfn but the coordinates get reoriented despite using "Nosymm" keyword during single point calculations. Does it has something to do with the formchk utility of Gaussian, which might have made some changes during the conversion of .chk file to .fchk ? Please help me in this issue. Thank you.
With regards
Mudit Jain
Respected Prof. Tian Lu,
Thank you so much for valuable time and answer. I am unable to understand Chinese but I will surely try to figure out the scaling factor with the information that you have provided.
With regards
Mudit Jain
Respected Prof. Tian Lu,
I am really finding a hard time to search for the scaling factor for the PBE1PBE/6-311+g** level of theory and of course for the vibrational frequencies. I have searched the CCCBDB website, also some papers but I am unable to come to a conclusion. Also I came across Polarization consistent basis sets (pc-n, n=0-4) whose meaning remains unexplainable to me. I humbly request for an answer and an explanation for which I shall be very thankful.
With regards
Mudit
Respected Prof. Tian Lu,
I am extremely grateful to you for your kind and insightful answer. I shall try to analyze the orbital interaction using the ETS-NOCV analysis provided by Multiwfn. I also apologize if I have mistakenly disturbed you by asking about the data comparison of ADF and sobEDA, but I was only asked to do a comparative study of EDA and that created doubts in my mind. Sir, you have always guided me in exploring and learning Multiwfn and I will always be thankful to you for that.
Yours Sincerely
Mudit Jain
Respected prof. Tian Lu,
Sir, I have also encountered another issue regarding the sobEDA analysis, i.e., the energies viz, Pauli repulsion, Electrostatic interaction and Orbital interaction that combines to give the total interaction energy vary hugely from the energies obtained from other software like ADF. I have been trying to reproduce the data for some systems whose EDA calculations where carried out using ADF. Although the interaction energy does not differ much, but the other energies mentioned above does not correlate well with that of the ones obtained using ADF.
I would also like to mention that the basis function used have been the same. Also, if there is a way to partition the orbital interaction into sigma and pi contribution, kindly help me with this analysis.
Your Sincerely
Mudit Jain
Respected Prof. Tian Lu,
Thank you once again for humble response. I have understood about how I can fully decompose energy variations along the IRC. I will be doing that for some relevant steps in IRC and hopefully that shall provide an explanation for the high barriers.
Yours Sincerely
Mudit Jain
Respected Prof. Tian Lu,
I am highly grateful for your guidance and I have also been asking a lot of questions recently, but I thought of creating a separate topic section for this question. Sir, I have earlier mentioned that I could do the sobEDA analysis through the script which gave me the interaction energies and like you explained that distortion energy can be easily calculated by substracting the electronic energy of TS by the isolated fragment.
But I was asked to provide the IRC so as to do a complete analysis of distortion/strain energy and how it is countered by the interaction energy in lowering the barrier. Sir, here will I have to do EDA via a scan(CH3-CN example from J. Phys. Chem. A 2023, 127, 33, 7023–7035) as well as calculate distortion energy of relevant steps in IRC or will I have to calculate the EDA energy terms for the individual steps of the IRC.
Sir, my motivation for such analysis has been the Activation Strain Model which shall guide my work in explaining the high energy transition states. I apologize for any silly question due to lack of knowledge but honestly speaking your suggestions and help has brought me this far for which I will always be grateful to you.
Sir, I also deeply apologize if I have been asking something not meant for this forum and also for seeking answers constantly. I shall be very thankful if you could provide me with at least an insight into the topic if the explanation for this question lies beyond the scope of this forum.
Yours Sincerely
Mudit Jain
Respected Prof. Tian Lu,
Thank you for your kind reply. I have understood the electronic energy that you have mentioned.
Yours sincerely
Mudit
Respected Prof. Tian Lu,
I am very grateful for your help and quick response. But Sir, I am confused about the electronic energy that you have mentioned, whether its the HF energy, Gibbs free energy, etc. Now, I was asked to provide the IRC so as to do a complete analysis of distortion/strain energy and how it is countered by the interaction energy in lowering the barrier. Sir, here will I have to do EDA via a scan(CH3-CN example from J. Phys. Chem. A 2023, 127, 33, 7023–7035) as well as calculate distortion energy of relevant steps in IRC or will I have to calculate the EDA energy terms for the individual steps.
Sir, my motivation for such analysis has been the Activation Strain Model which shall guide my work in explaining the high energy transition states. I apologize for any silly question due to lack of knowledge but honestly speaking your suggestions and help has brought me this far for which I will always be grateful to you.
Yours sincerely
Mudit
Respected Prof. Tian Lu,
I was able to set up Multiwfn on the Linux system successfully. Thank You for your help. But the reason for this installation was to use the sobEDA function of Multiwfn. I was also able to carry out Energy Decomposition Analysis using the sobEDA.sh provided through the manual. But Sir, I was asked to find out the the reason for the high activation barrier of an TS included in my work for which I had to calculate the distortion energy and interaction energy. If I am right, the sobEDA provides us the interaction energies, but even after searching a lot, I could not find anything about the distortion energy in manual. I am unaware of the procedure to find out the distortion energy.
It is only after finding the distortion energy that I can truly give an insight about the activation energies of the transition states of my molecules.
Please Sir, help me with the above mentioned problem.
Yours Sincerely
Mudit
Respected Prof. Tian Lu,
I am very thankful to you for your kind help. I will try to set the Multiwfn environment variable correctly.
With regards
Mudit
Respected Prof. Tian Lu, Kindly help me with the problem.
With regards
Mudit
Dear Multiwfn Users,
I am Mudit and I need to install multiwfn on a linux system. I have followed all the steps given in the manual and also I am able to run the multiwfn software. But, I am facing issues with the settings.ini file. I am not not aware of the procedure to configure this file in the multiwfn folder. Forgive me for this silly question but I am new to linux.
The line that I exactly meant here is :- "Configure the settings.ini file in Multiwfn folder in the same way as described in last Section."
Please help me in this case.
Thanking you
Mudit
Respected Prof. Tian Liu,
I am now able to view the isosurface of the orbitals and also now I am able to study the complex formation. Now I shall be looking forward to use other functions of Multiwfn using the manual.
Thank you so much for your kind support and help.
With regards,
Mudit
Respected Prof. Tian Lu,
Forgive me if I have troubled you by asking a silly question and maybe I have missed an important point. Please correct me and guide me in finding the procedure of finding the isosurface.
Yours sincerely
Mudit
Respected Prof. Tian,
When I use the main function 0 , which says Print CDA result and ECDA result, gives me the following output that I have copied below. I may be missing something important and also I am a new user. Please help me with this issue.
With regards,
Mudit
============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment 1 to fragment 2
b = The number of electrons back donated from fragment 2 to fragment 1
r = The number of electrons involved in repulsive polarization
Orb. Occ. d b d - b r
1 2.000000 -0.000000 -0.000004 0.000004 -0.000001
2 2.000000 -0.000023 0.001117 -0.001140 0.000326
3 2.000000 -0.000470 -0.000002 -0.000468 0.000313
4 2.000000 -0.000704 -0.013242 0.012539 -0.005667
5 2.000000 -0.003279 0.041478 -0.044757 0.231571
6 2.000000 -0.020133 0.037487 -0.057620 0.212975
7 2.000000 0.000644 -0.000543 0.001187 0.022109
8 2.000000 0.000643 -0.000541 0.001185 0.022097
9 2.000000 0.026910 0.171240 -0.144330 -0.741021
10 2.000000 0.043641 -0.000568 0.044209 -0.038828
11 2.000000 0.043640 -0.000568 0.044208 -0.038811
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000 0.000000 0.000000
15 0.000000 0.000000 0.000000 0.000000 0.000000
......
-------------------------------------------------------------------
Sum: 22.000000 0.090870 0.235854 -0.144983 -0.334936
========== Extended Charge decomposition analysis (ECDA) ==========
Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment 1: 390.4167% 21.1009%
Occupied, virtual orbitals of fragment 2: 680.4387% 8.0437%
Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment 1: 9.5833% 1678.8994%
Occupied, virtual orbitals of fragment 2: 19.5612% 2291.9564%
PL( 1) + CT( 1-> 2) = 0.1917 PL( 1) + CT( 2-> 1) = 0.4220
PL( 2) + CT( 1-> 2) = 0.1609 PL( 2) + CT( 2-> 1) = 0.3912
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = -0.2304
-2 Switch output destination (for options 0, 1, 6), current: Screen
-1 Return to main menu
0 Print CDA result and ECDA result
1 Print full CDA result (All high-lying orbitals will be shown)
2 Show fragment orbital contributions to specific complex orbital
3 Export coefficient matrix of complex orbitals in fragment orbital basis
4 Export overlap matrix between fragment orbitals
5 Plot orbital interaction diagram
6 Decompose complex orbital contribution to CDA
Respected Prof. Tian Lu,
I have been trying to do CDA of an adduct for the last two months. Last week I was able to extract data, but I am still unable to view the isosurface of the orbitals. I have followed the exact procedure given in the manual, but I am still unable to find any option of viewing the isosurface. Please help!
Thanking you
Mudit
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