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I see. Would you say it is currently not possible at all (using any software)?
Dear all,
What I want to do is as below:
Let's say there is a complex, consisting of 2 fragments (just like the situation of CDA analysis). There would be an NBO of a certain chemical bond of interest in the structure of the fragment A, whose electron density map would be reorganized in some extent when the fragment A and B form the whole complex. What I want to do is find out which NBO's in the structure of fragment B are responsible for this NBO reorganization (as well as the nature of the interactions and the % contributions).
Would this be possible by Multiwfn? Thank you very much in advance.
Thank you very much!
wham09 wrote:I have one more question. Should I NOT employ diffuse functions also when I want to do orbital composition analysis or NCI analysis?
Different orbital composition analysis methods have different compatibility with diffuse functions, they have been documented in the manual. For example, if you use Mulliken or SCPA method to calculate orbital compositions, then diffuse functions should not be used, while methods like Hirshfeld and Becke can be used in any case.
All real space function analysis, such as IGMH, IRI, valence electron density, NCI, all kinds of AIM analysis, etc., are fully compatible with diffuse functions.
What about NBO method for orbital compositions?
Thanks for the explanations!
I have one more question. Should I NOT employ diffuse functions also when I want to do orbital composition analysis or NCI analysis?
Thank you for the quick reply!
1. Would M06 / def2-TZVP / SDD be a fine choice then?
2. The whole system and both fragments are not open-shell (you can see above that multiplicity of all three are 1. So I still don't understand why this happens.
Dear all,
I am having a problem doing charge decomposition analysis. The analysis program itself seems to be working, but there are multiple odd things.
First, my complex and the two components are all not open-shell systems, but the programs says otherwise. See below:
Loading basic information of complex... Please wait
Alpha electrons: 193 Beta electrons: 193 Multiplicity: 1
The number of atoms in complex: 109
The number of basis functions in complex: 1460
....
Input .mwfn/.fch/.molden/.gms file of fragment 1
....
Loading basic information of this fragment... Please wait
Alpha electrons: 144 Beta electrons: 144 Multiplicity: 1
The number of basis functions in this fragment: 1108
The number of atoms in this fragment: 85
....
Input .mwfn/.fch/.molden/.gms file of fragment 2
Loading basic information of this fragment... Please wait
Alpha electrons: 49 Beta electrons: 49 Multiplicity: 1
The number of basis functions in this fragment: 352
The number of atoms in this fragment: 24
Loading orbitals information for complex...
Note: The complex is an open-shell system
Flip electron spin of complex? (y/n)
y
Loading orbitals information for fragment 1...
Note: This fragment is an open-shell system
Flip electron spin of fragment 1? (y/n)
y
Loading orbitals information for fragment 2...
Note: This fragment is an open-shell system
Flip electron spin of fragment 2? (y/n)
Y
So I tried all 8 combinations of yes and no's to try analysis anyways, but the following problems were not solved by this.
1. The numbers of d, b, r are often very large and seems wrong. Below is a part of my data:
....
178 1.000000 -25.809571 -22.818702 -2.990869 -43.363119
179 1.000000 366.313880 -135.214450 501.528330 -202.616715
180 1.000000 -50.070482 -10.590196 -39.480286 185.599172
181 1.000000 272.544276 -13.180447 285.724723 -46.430657
182 1.000000 -130.499120 -2.286675 -128.212445 -59.984506
....
Sum: 193.000000 200.675262 294.833313 -94.158051 -270.692556
2. The fragment orbital contributions to molecular orbitals look really wrong. See below:
Alpha orbital 127 of fragment 1, Occ: 1.00000 Contribution:11725.51 %
Alpha orbital 128 of fragment 1, Occ: 1.00000 Contribution:38893.07 %
Alpha orbital 129 of fragment 1, Occ: 1.00000 Contribution:******** %
Alpha orbital 130 of fragment 1, Occ: 1.00000 Contribution: 5021.00 %
Alpha orbital 131 of fragment 1, Occ: 1.00000 Contribution:45494.56 %
Alpha orbital 132 of fragment 1, Occ: 1.00000 Contribution:62854.03 %
My Gaussian input commands look like this:
%nprocshared=8
%mem=16GB
%chk=....chk
#p
scf=(maxcycle=300)
sp
pop=(full)
iop(3/33=1)
uM06/gen
pseudo=read
nosym
int=ultrafine
[filename]
[charge/mult]
[coordinates]
P C H F 0
6-311+G**
****
Pd 0
SDD
****
Pd 0
SDD
After calculations were done, I generated .fch files by formchk and used them as the input files.
I'd be very grateful if anyone can tell what is the problem.
Thanks for your help in advance!
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