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Thanks a lot.
Regards,
Anjali
Then how am I supposed to make comparison with other system since the other system also has a stabilization energy of 18.87 and 0.80 respectively for the same donor-acceptor pairs.
Added to this there are contributions involving s-orbital.
Here am giving an example of how the systems differ in their stabilization energy values.
System 1
donor-->p-orbital = 11.23
donor-->p-orbital = 9.06
donor-->s-orbital= 4.83
System2
donor-->p-orbital = 18.87
donor-->p-orbital = 0.80
donor-->s-orbital= 15.06
The donor orbital is the same in each case. It is a C-H sigma bond.
Hello,
I have carried out the second order perturbation analysis and a small section of the output is (showing the involved NBOs and Stabilization Energies):
21. BD(1) C 25-H 28 /121. LP*(7)Fe 30 9.06
21. BD(1) C 25-H 28 /122. LP*(8)Fe 30 11.23
Now NBO No. 121 and 122 are almost pure P orbitals as can be seen from below
121. (0.09383) LP*(7)Fe 30 s(1.96%)p49.61(97.4%)d 0.30(0.60%)f 0.00(0.00%)
122. (0.08905) LP*(8)Fe 30 s(1.16%)p84.81(98.31%)d 0.46(0.53%)f 0.00(0.00%)
My question is which of the two NBO(121 or 122 or both) should I consider? Do I need to add both values of stabilization energies (11.23+9.06) to make comparison with other systems?
Regards,
Anjali
Hello,
I'm trying to perform an IRC calculation in Gaussian 16. IRC in the forward direction ran successfully but the calculation ended abnormally for the backward direction.
My route section reads:
#p irc=(calcfc,recorrect=never,maxpoints=12,recalc=4) um06l/gen geom=connectivity scf=xqc Integral(Grid=UltraFineGrid) NoSymmetry
The last few line of the output file is as follows:
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Mar 31 10:02:04 2023, MaxMem= 536870912 cpu: 17.9 elap: 1.0
(Enter /apps/scratch/compile/g16/l9999.exe)
This type of calculation cannot be archived.
TWO ROADS DIVERGED IN A WOOD, AND I--
I TOOK THE ONE LESS TRAVELED BY,
AND THAT HAS MADE ALL THE DIFFERENCE.
-- ROBERT FROST
Job cpu time: 4 days 12 hours 53 minutes 52.7 seconds.
Elapsed time: 0 days 5 hours 27 minutes 28.6 seconds.
File lengths (MBytes): RWF= 1311 Int= 0 D2E= 0 Chk= 24 Scr= 2
Normal termination of Gaussian 16 at Fri Mar 31 10:02:06 2023.
I cannot figure out what went wrong. Can someone please suggest what caused the error and how to get rid of it!
Regards,
Anjali
Many many thanks for the help.
Regards,
Anjali
Hello,
In section 4.6.2 valence electron density analysis for closed-shell molecules have been discussed with example.
I was wondering how the analysis of valence electron density of open-shell molecules could be carried out. It would be helpful if an example for working with open-shell moelcules could be provided.
Regards,
Anjali
Thank you very much for the reply.
Hello Sir,
I have been following part 4 of Section 4.10.1 of the manual where it is written that "Please use main function 0 of Multiwfn to visualize
corresponding MO isosurfaces." The plot for TDOS/PDOS/OPDOS shows only energies of the MOs (represented by lines at the base of the plot). Could you please say how to understand which MO/MO index should I visualize or which line corresponds to which MO index?
Regards,
Anjali
Thanks a lot.
Can I use out =wfn with job type energy and pop=(full,nbo) in gaussian to generate the .wfn file for NCI analysis?
Thank you very much sir.
My another question is
While running the job with type 'energy' and counterpoise=2, can I add out=wfn to get the .wfn file which will be used for Non-covalent interaction (NCI) analysis in Multiwfn? Or do I have to run two separate jobs- one for counterpoise=2 and another for wfn file which will be used for Non-covalent interaction (NCI) analysis ?
I had a question regarding BSSE corrected binding energy.
I want to calculate BSSE corrected binding energy of say A+B----> AB
I have the energies of molecules A, B and complex AB.
So, del E' = E(AB) - E(A)- E(B).
I then run a job in gaussian with type 'energy' and counterpoise=2. The .log file contains 'BSSE energy = 0.015554255487'
Will the BSSE corrected binding energy be delE'+ 0.015554255487 ?
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