Posts by prvnpa4

prvnpa4 · Multiwfn and wavefunction analysis

sobereva wrote:

Dear Praveen,

You inputted atomic indices in a wrong way. Multiwfn needs to determine the path (atomic chain) to be studied, however based on your input Multiwfn cannot infer a unique path. It is best to manually input all indices of atoms according to connectivity from beginning to ending atoms, for example, 3,2,1,6,9,8 ... 31,32,35,34,39,38

Best,

Tian

Dear Prof. Lu,

Thank you very much. Now, I am able to calculate the BLA values.

Kind regards,
Praveen

prvnpa4 · Multiwfn and wavefunction analysis

Dear Prof. Tian Lu,

I am trying to calculate the bond length alteration values for a thiophene system.

I used the optimized geometry with Multiwfn (200.18) for that. When I was asked to choose the rings and end atoms, I used appropriate details. For example, in the case below, I chose 1-39 and 3 and 38 as end atoms.

However, once I input the values, the calculations are not complete (I waited up to 5 hours). I tried using both Gaussian and ORCA log/output files as well as XYZ files. I have also tried using fchk as well as molden files converted from G09 and ORCA.

I am not sure whether I am doing things properly. Would you please kindly assist me in this regard?

Thanks and regards,
Praveen

prvnpa4 · Multiwfn and wavefunction analysis

Dear Prof. Tian Liu,

When I use the Multiwvfn module to decompose the transition dipole moments from an ORCA output file, I encounter the following issue:

Error: TDM is unable to be generated because basis function information is not available! Please carefully read corresponding sections of the manual to make clear which kinds of input files should be used!

Unfortunately, the manual deals only Gaussion output file. Would you please assist me in this regard?

Also, in the ORCA output file, TDM values are printed at the end (TX, TY, TZ). Can I use this values along with the your drawarro.tcl code to directly plot the TDM?

Multiwfn forum

#1Re:Multiwfn and wavefunction analysis»BLA Calculations are not completing»2024-04-18 06:33:02

#2Multiwfn and wavefunction analysis»BLA Calculations are not completing»2024-04-18 01:27:05

#3Re:Multiwfn and wavefunction analysis»visualize transition dipole moments»2023-12-26 06:44:23

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