How to study radical reaction in Gaussian?

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

03 April 2019 1,015 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 5,730 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 8,178 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 5,154 6 View

Gaussian 09w error messages?

09 October 2017 4,442 0 View

LOAD DISPLACEMENT CURVES Stiffness increasing in ANSYS non linear analysis. HOW CAN I CORRECT IT?

Hi. I am doing non linear FE analysis using a new material beam under flexural 2 point loading using ANSYS. I have defined a bilinear material model. The solution has converged. In results I am...

01 March 2021 9,911 3 View

How can i resolve the "final solutuin is not converged" error in Comsol for my heat transfer simulation??

I have been trying to simulate heat transfer problem in Comsol 5.5 for long time but it always throw an error stating: "Failed to find a solution. Maximum number of Newton iterations...

28 February 2021 8,626 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to approach CFD simulation results of a flow past a cylinder?

Hi all, I'm doing a transient simulation of flow past a rectangular cylinder close to the free surface. As far as I'm concerned, the common practice is to discard the initial stages of the...

25 February 2021 1,348 3 View

Error in comsol?

Dear respected researchers, while performing CFD analysis in Comsol it's showing like this Error: Nonlinear solver did not converge. The maximum number of Newton iterations reached can...

24 February 2021 249 3 View

Why am I getting 'Infinity' and 'NaN' in my mixed-mode energy release values?

Hi everyone, I am currently running a mixed-mode simulation of a DCB using a user-defined cohesive zone model (UEL), however, the results I am getting don't make sense. I used the same UEL for...

24 February 2021 4,157 1 View

Why does the sum of reaction forces not match the force component of a Free Body Cut in Abaqus?

I am using Abaqus to simulate a plate with in-plane loading. The boundary conditions allow the right edge to move up and down, the displacements on the left edge are fixed. There is no rotation...

23 February 2021 711 3 View

The most suitable method to calculate the stress intensity factor in the presence of contact between the crack lips?

I'm trying to study cracked structures under a compressive load taking into account contact between the crack lips. I would like to know if the method of extrapolation by displacement remains...

21 February 2021 8,694 4 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How can I obtain Reaction Forces in ABAQUS?

I am trying to simulate a simplified version of a beam resting on 10 points using Abaqus. The solutions I want to obtain are the Reaction Forces in each resting point or area when applying a...

21 February 2021 3,075 2 View