Posts by Pregabalin

Pregabalin · Multiwfn and wavefunction analysis

Hello,

From last time, I wholeheartedly appreciate that you have addressed the underestimation of bond path length. It seems your latest Multiwfn version suffers this problem again.

Here are my calculated results using the latest version of Multiwfn:

c30 c55
The distance is 4.276803 Bohr
# 121 CP: 172 (3,-1) ---> CP: 30 (3,-3) Length: 2.73000
# 122 CP: 172 (3,-1) ---> CP: 55 (3,-3) Length: 1.50000

c55 c54
The distance is 4.238525 Bohr ( 2.242931 Angstrom)
# 133 CP: 180 (3,-1) ---> CP: 54 (3,-3) Length: 2.67000
# 134 CP: 180 (3,-1) ---> CP: 55 (3,-3) Length: 2.46000

c30 c54
The distance is 4.544420 Bohr ( 2.404804 Angstrom)
# 109 CP: 164 (3,-1) ---> CP: 30 (3,-3) Length: 2.22000
# 110 CP: 164 (3,-1) ---> CP: 54 (3,-3) Length: 2.25000

I await your response.

Sincerely,
Pregabalin

Pregabalin · Multiwfn and wavefunction analysis

It worked!

I wholeheartedly appreciated your help.

Sincerely,
Pregabalin

Pregabalin · Multiwfn and wavefunction analysis

Hi again,

Firstly, Thank you very much for your advice. I have performed the integration in which I found the total number of the electron from .31/.39 to be somewhat higher than .fchk [ 466.0143907251 and 466.000933 respectively ]. Does this mean the results from .31/.39 are unreasonable? Although, both of them are fairly equal; What do you think?

-------------------------------------------------------------------------------------------

.31/.39
rho lap G V
Ir-Se 0.075776034 0.147724563 0.054669412 -0.072407683
Ir-Si 0.108848363 -0.0470047152 0.063333872 -0.138417862
Se-Si 0.072182714 -0.015621025 0.030569424 -0.065044104
RCP 0.067685053 0.079127 0.045450094 -0.06443654

.fchk
rho lap G V
Ir-Se 0.075720075 0.148735938 5.49E-02 -0.072652482
Ir-Si 0.108832057 -0.047047366 0.063330011 -0.138421864
Se-Si 0.072193593 -0.015434965 0.030554198 -0.064967138
RCP 0.067797297 0.105374383 0.045293538 -0.064243481

Also, having tried the new version of Multiwfn, my BP length issue still persists for both .fchk input and .31/.39 input;

-------------------------------------------------------------------------------------------
.31/.39

Ir Si
# 109 CP: 164 (3,-1) ---> CP: 30 (3,-3) Length: 2.73000
# 110 CP: 164 (3,-1) ---> CP: 52 (3,-3) Length: 1.47000

a1 a3
The distance is 4.275782 Bohr ( 2.262646 Angstrom)
c30 c52
The distance is 4.275782 Bohr ( 2.262647 Angstrom)

Ir Se
# 105 CP: 161 (3,-1) ---> CP: 30 (3,-3) Length: 2.34000
# 106 CP: 161 (3,-1) ---> CP: 61 (3,-3) Length: 2.34000

a1 a2
The distance is 4.752838 Bohr ( 2.515094 Angstrom)
c30 c61
The distance is 4.752838 Bohr ( 2.515094 Angstrom)
-------------------------------------------------------------------------------------------

Pregabalin · Multiwfn and wavefunction analysis

Hi, sir

First of all, I wholeheartedly appreciated your reply.

The reason I applied .31 and .39 files as input is that I aim to study NLMOs contribution at the BCPs.

Is it a "sacrilegious" way of doing?

Or Is it better to perform NBCP implemented in NBOPro to investigate the NLMO contribution?

Sincerely,
Pregabalin

Pregabalin · Multiwfn and wavefunction analysis

Hi,

I am a newcomer to both computational chemistry and this software.

I have performed topological analysis on silylene iridacycle as shown in the attached images.

One of my objectives is to investigate the curvature/distortion of the bond path associated in Ir-Si-Se motif
using the difference between bond path length and interatomic distance/distance between the corresponding nuclear attractors
in which I expected this parameter to positive for all cases.

However, as shown in the result below,
I have obtained a negative value of the parameter for Ir-Se and Ir-Si whose BP is straight and slightly curve respectively.

So, Is there anything wrong with my method that I obtained such unexpected results? or perhaps I miscalculated? or I misunderstand the concept of BP in the first place?

--------------------

Method:
1.wB97XD/jorge-DZP-DKH int=DKHSO : to generate .47 file
2. used .47 file to generate .31 to .40 file
3. used .31 and .39 as an input in the multiwfn program

----------------------------
Multiwfn Output

!!!
Ir-Se
# 105 CP: 161 (3,-1) ---> CP: 30 (3,-3) Length: 2.34000
# 106 CP: 161 (3,-1) ---> CP: 61 (3,-3) Length: 2.34000
c30 c61
The distance is 4.752838 Bohr ( 2.515094 Angstrom)

!!!
Ir-Si
# 109 CP: 164 (3,-1) ---> CP: 30 (3,-3) Length: 2.73000
# 110 CP: 164 (3,-1) ---> CP: 52 (3,-3) Length: 1.47000
c30 c52
The distance is 4.275782 Bohr ( 2.262647 Angstrom)

Se-Si
# 127 CP: 175 (3,-1) ---> CP: 52 (3,-3) Length: 2.07000
# 128 CP: 175 (3,-1) ---> CP: 61 (3,-3) Length: 2.70000
c61 c52
The distance is 4.504549 Bohr ( 2.383705 Angstrom)

I await your response
Sincerely,
Pregabalin

Multiwfn forum

#1 Multiwfn and wavefunction analysis ? Bond path length ? 2020-07-11 10:19:51

#2 Re: Multiwfn and wavefunction analysis ? Bond Paths ? 2020-06-02 07:36:39

#3 Re: Multiwfn and wavefunction analysis ? Bond Paths ? 2020-05-31 10:16:37

#4 Re: Multiwfn and wavefunction analysis ? Bond Paths ? 2020-05-30 15:33:06

#5 Multiwfn and wavefunction analysis ? Bond Paths ? 2020-05-30 09:51:51

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