Is 0 imaginary frequency and (3 YES, 1 NO) satisfied to say that my structure is stable?

More Brahim Hachlaf's questions See All

How to study radical reaction in Gaussian?

I have to add No3 to phenol, this reaction is reaction radical types.

03 April 2019 1,124 2 View

(CCSD(T)/6-31G(d) + CF//B3LYP/6-311+G(d,p) ) Can someone explain this to me?

I find this formula in an article I do not know what is the point? and how to apply? The corresponding rate constants have been calculated using the transition-state theory (TST) at the...

02 March 2019 5,884 3 View

protocol for obtaind transition state?

I have two A and B reagents. what is the frequency calculation protocol for Gaussian to classify stationary points (minimum and transition state)?

01 February 2019 8,296 4 View

What theoretical studies did you propose by Gaussian?

HELLO if you have a new synthesized compound. What theoretical studies did you propose by Gaussian? (DFT. B3LYP. RMN.MEP. HOMO?.......)

10 November 2017 5,234 6 View

Gaussian 09w error messages?

I’m trying to submit another calculation now in B3LYP 6-31/G(d,p) and shown another two error messages:error #2070 all processing of the last link ended abnormally, all process has been...

09 October 2017 4,563 0 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

Can you suggest reliable procedures to get displacements from accelerations in frequency domain ?

I have identified many solutions. I need suggestion from somebody with application experience of this topic to identify the most reliable and robust procedure.

21 July 2024 3,465 5 View

Abaqus cylinder buckling riks analysis?

hi, I am doing a risk analysis of a cylindrical fuselage with windows. I have applied contact interactions between the different parts, and I have applied a unit value load to a reference point,...

20 July 2024 647 2 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

Fazlolah Eshghi

Hi Brahim Hachlaf

Absence of symmetry in system can better find local minimum of systems. You should re-optimize your jobs by using opt=calcall Method/basis set nosymm keyword.

Best regards

Brahim Hachlaf

Thank you so much

Melek Hajji

Hi Brahim,

The below discussion could covered your issue

https://www.researchgate.net/post/What_to_do_with_G09_when_displacement_is_high_whereas_force_is_low_and_predicted_change_in_energy_low