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#1 Multiwfn and wavefunction analysis » ELF and LOL » 2021-06-05 12:14:26

sourikanair
Replies: 1

I wish to study localization of electrons in dexamethasone molecule. While executing ELF of the molecule in a plane, I saw lot of options such as  XY plane   2: XZ plane   3: YZ plane  4: Define by three atoms etc. To plot the entire ELF of the molecule which option is suitable?

#2 Multiwfn and wavefunction analysis » NTO analysis error » 2020-07-17 05:08:59

sourikanair
Replies: 1

I did TDDFT calculations using ORCA and loaded .gbw file to run NTO analysis. Did calculation and got value of HOMO-LUMO energy.

Untitled.png

But when I repeat the process again I am not getting energy gap. HOMO and LUMO have same energies

55(H ) --> Charge:  1.000000  x,y,z(Bohr): -11.214523  -3.650781   0.598930
   56(H ) --> Charge:  1.000000  x,y,z(Bohr):  -6.178762   1.802666  -4.288639
   57(H ) --> Charge:  1.000000  x,y,z(Bohr):  -0.057032  -5.519588   2.665837
Note: Orbital   105 is HOMO, energy:    0.978720 a.u.   26.632331 eV
       Orbital   106 is LUMO, energy:    0.978720 a.u.   26.632331 eV
       HOMO-LUMO gap:    0.000000 a.u.    0.000000 eV      0.000000 kJ/mol

What may be the reason?

#3 Re: Multiwfn and wavefunction analysis » Fukui calculations » 2020-07-16 07:01:29

sourikanair

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

#4 Re: Multiwfn and wavefunction analysis » Fukui calculations » 2020-07-14 15:59:07

sourikanair

Thank you Tian Lu

#5 Re: Multiwfn and wavefunction analysis » Fukui calculations » 2020-07-14 11:30:28

sourikanair

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

#6 Multiwfn and wavefunction analysis » Fukui calculations » 2020-07-14 05:36:14

sourikanair
Replies: 6

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

#7 Re: Multiwfn and wavefunction analysis » Bat file not executing » 2020-07-09 16:47:02

sourikanair

I have done all that correct. Again same output. WHat might be the reason? Is there any alternative method

#8 Multiwfn and wavefunction analysis » Bat file not executing » 2020-07-09 11:06:00

sourikanair
Replies: 3

While AIM analysis and ALIE analysis my .bat file is not working. Tried a lot.
But couldn't identify the problem. Not sure if there is any  problem in editing bat file. Hence I am attaching the details of bat file and output that i had got. Please help me resolving this issue
IMG20200709160157.jpg

IMG20200709160216.jpg

IMG20200709160317.jpg

IMG20200709160339.jpg

#9 Multiwfn and wavefunction analysis » AIM topology map in VMD » 2020-05-27 14:20:57

sourikanair
Replies: 1

Copied AIM.bat and AIM.txt from "examples\scripts" to the  executable file. Edited ip in the AIM.bat, modified the default VMD folder to actual VMD folder.  but couldn't run the batch file. showing error. couldnt generate pdb files

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