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#1 2020-07-14 05:36:14
- sourikanair
- Member
- Registered: 2020-05-27
- Posts: 12
Fukui calculations
I want to calculate fukui functions without Gaussian. I use Orca. How can I generate N.wfn ,(N+1).wfn and (N-1).wfn from .gjf.
I think Orca cannot input .gjf file
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#2 2020-07-14 07:06:45
Re: Fukui calculations
If you intend to manually calculate Fukui function according to Section 4.5.4, you are suggested to generate .molden file for the different states, it is quite easy, the procedure is described at beginning of Chapter 4 of Multiwfn manual.
If you prefer to directly use subfunction 16 of main function 100 of Multiwfn to calculate Fukui function and various other quantities, you can calculate the three states manually, and then use orca_2aim utility to convert the three .gbw files to .wfn files. This point is also described at beginning of Chapter 4.
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#3 2020-07-14 11:30:28
- sourikanair
- Member
- Registered: 2020-05-27
- Posts: 12
Re: Fukui calculations
Sir,
The three states generated are .gjf file. How can we convert them to .gbw? I think ORCA won't use .gjf file as input
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#4 2020-07-14 12:42:47
Re: Fukui calculations
Of course, ORCA doesn't accept .gjf file. You need to manually write input file of ORCA and then run it, after that you will have .gbw file.
Also, you can use Multiwfn to directly create ORCA input file. Namely boot up Multiwfn and load a .gjf file, then input "oi" (or corresponding option of subfunction 2 of main function 100) to enter the function of creating ORCA input file, then set the path of output file, and then choose a calculation level. After that an ORCA input file will be available.
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#5 2020-07-14 15:59:07
- sourikanair
- Member
- Registered: 2020-05-27
- Posts: 12
Re: Fukui calculations
Thank you Tian Lu
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#6 2020-07-16 07:01:29
- sourikanair
- Member
- Registered: 2020-05-27
- Posts: 12
Re: Fukui calculations
Sir, I have calculated N.wfn,N+1.wfn and N-1.wfn.
Then used main function 100 and generated CDFT.txt.
output is ;ike this
Note: the E(HOMO) of TCE used for evaluating nucleophilicity index is the value evaluated at B3LYP/6-31G* level
Hirshfeld charges, condensed Fukui functions and condensed dual descriptors
Units used below are "e" (elementary charge)
Atom q(N) q(N+1) q(N-1) f- f+ f0 CDD
1(C ) -0.0139 -0.0139 -0.0139 0.0000 0.0000 0.0000 0.0000
2(C ) -0.0454 -0.0454 -0.0454 0.0000 0.0000 0.0000 0.0000
3(C ) 0.1229 0.1229 0.1229 0.0000 0.0000 0.0000 0.0000
4(C ) -0.0560 -0.0560 -0.0560 0.0000 0.0000 0.0000 0.0000
5(C ) 0.0269 0.0269 0.0269 0.0000 0.0000 0.0000 0.0000
6(C ) -0.0458 -0.0458 -0.0458 0.0000 0.0000 0.0000 0.0000
7(C ) -0.0465 -0.0465 -0.0465 0.0000 0.0000 0.0000 0.0000
8(C ) -0.0234 -0.0234 -0.0234 0.0000 0.0000 0.0000 0.0000
9(C ) -0.0247 -0.0247 -0.0247 0.0000 0.0000 0.0000 0.0000
10(C ) -0.0506 -0.0506 -0.0506 0.0000 0.0000 0.0000 0.0000
11(C ) -0.0175 -0.0175 -0.0175 0.0000 0.0000 0.0000 0.0000
12(C ) 0.0765 0.0765 0.0765 0.0000 0.0000 0.0000 0.0000
13(C ) 0.0168 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000
14(C ) -0.0604 -0.0604 -0.0604 0.0000 0.0000 0.0000 0.0000
15(C ) 0.0495 0.0495 0.0495 0.0000 0.0000 0.0000 0.0000
16(C ) 0.1136 0.1136 0.1136 0.0000 0.0000 0.0000 0.0000
17(C ) 0.0149 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000
18(O ) -0.2755 -0.2755 -0.2755 0.0000 0.0000 0.0000 0.0000
19(C ) -0.0839 -0.0839 -0.0839 0.0000 0.0000 0.0000 0.0000
20(C ) -0.0966 -0.0966 -0.0966 0.0000 0.0000 0.0000 0.0000
21(C ) -0.0842 -0.0842 -0.0842 0.0000 0.0000 0.0000 0.0000
22(C ) 0.1545 0.1545 0.1545 0.0000 0.0000 0.0000 0.0000
23(O ) -0.2113 -0.2113 -0.2113 0.0000 0.0000 0.0000 0.0000
24(C ) 0.0103 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000
25(O ) -0.2373 -0.2373 -0.2373 0.0000 0.0000 0.0000 0.0000
26(O ) -0.1886 -0.1886 -0.1886 0.0000 0.0000 0.0000 0.0000
27(O ) -0.1865 -0.1865 -0.1865 0.0000 0.0000 0.0000 0.0000
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#7 2020-07-16 09:23:02
Re: Fukui calculations
Your .wfn files are wrong. Evidently the three .wfn files correspond to the same electronic state, this is why atomic charges for all the states are the same. You must forget to properly define net charge and spin multiplicity in your ORCA input files.
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