Meaning of a term in my Gaussian output using a pseudo potentiel and B3LYP functional for a Cu(II) intermediate complexe?

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How to build an optimal computer for DFT calculation at a reasonable price?

I would like to build my computer from the beginning, part by part, in the purpose of DFT calculations and computational chemistry. I never did that and I'm kind of a noob in computer science. So...

03 April 2019 6,641 4 View

Thermochemstry from Gaussian output?

Hi, for my statistical mechanics class, I had to calculate all the thermochemistry datas by myself and try to see I if get to the same results as Gaussian. Everything is good except for the zero...

03 April 2019 1,380 6 View

Question about the restart keyword in Gaussian input?

A few of my TS and ground state optimizations were not completed in the requested time. So I had to restart the jobs. I just put "# restart" in the line0 and nothing else. The optimizations...

02 March 2019 8,353 3 View

How can we calculate the energy of a salt with Gaussian?

I mean how can I tell gaussian that there is only coulombic interaction between two molecules, for instance like in the Cu(MeCN)2 PF6 complexe?

07 August 2018 883 4 View

What do you do when you have a calculation that end by saying "normal termination of Gaussian" but the maximum and RMS displacements didn't converged?

Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).

07 August 2018 4,377 1 View

Error message about dihedral angles in gaussian?

Could somebody emplain me why this message occur and what to do to solve it? ***** Tors failed for dihedral 24 - 22 - 25 - 26 Tors failed for dihedral 24 - 22 - 25 - 27...

06 July 2018 8,418 4 View

Error ''inacurate quadrature'' in gaussian 16 calculation?

I'm doing calculation for a Cu complexe. I previously did a optimization with PM6 before doing it with a higher theory level. After two days of running calculation, gaussian came out with this...

06 July 2018 5,841 3 View

Geom=allcheck to start a new optimization from a previous one?

Hi, I tried to start an optimization with a higher level of theory. To do so I though that I could be able to use the checkpoint file from my last optimization by using the option gem=allcheck. I...

06 July 2018 5,303 1 View

Do M06 fonctionnal and def2tzvpp basis set can be use with Gaussian 03? If so, how can I include it?

Gaussian send me a synthax error message when I use this input : ******************** # opt=modredundant M06 geom=connectivity def2tzvpp ******************** Thank you. Mathieu

06 July 2018 1,793 1 View

How many processors per node and how much memory should I use for a gaussian job?

Actually, how do I know how to choose those spectifications? Could it help to make the calculation faster. Thank you. Mathieu

06 July 2018 8,234 0 View

How to classify strictly upper triangular matrices by similarity?

Let F be a field. Consider U, the set of n times n strictly upper triangular matrices in F. For X, Y in U, we call them similar if there exists some S, which is non-degenerate and upper...

01 March 2021 2,957 8 View

Is CD44 degraded in lysosome together with hyaluronan after CD44 mediated endocytosis of hyaluronic acid?

Also when RHAMM binds hyaluronic acid, they get internalized, will RHAMM also be degraded? Or both CD44 and RHAMM will be transferred back to the cell membrane? Asking for breast cancer cell line...

01 March 2021 8,169 2 View

Why is the sum of the elements in a row in a Q matrix equal to zero?

When explaining substitution models, the substitutions are expressed as Q matrix. Why is the sum of the elements in a row zero?

28 February 2021 3,864 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

Distribution of particles in metal matrix?

How would define the "good" and "poor" distribution of particles within the matrix. Is there a quantitative solution to assess the distribution of the particles, which then having denotation of...

28 February 2021 7,397 8 View

How to find a correlation between coordinates in a curvilinear coordinate system?

Hello. I have a skewed elliptical coordinate system (I use alternative elliptical coordinates). And I need to determine connections between coordinates in order to fetch a covariance matrix of...

28 February 2021 364 3 View

For modelling epoxy-based matrices (in composites), which model in ABAQUS is the most suitable, Concrete damaged plasticity or Drucker-Prager model?

I am working on developing a micromechanical FE model for predicting kink-band formation in UD composites. To model matrix plasticity, which model, out of Concrete Damaged Plasticity and...

28 February 2021 5,415 1 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

What are the methods used for CNT..?

Respected Professor's i hope you are doing well and happy. i need some information about carbon Nanotubes. before blending the CNT with the matrix the CNT has been introducing in some treatments....

24 February 2021 5,383 5 View

Pansy D. Patel

There could be a number of issues ...from wrong structure to small basis set to not enough computational power .... please upload your input fro more clarity

Mathieu Morency

Ok, but why not writting the test key word? I thought that was used to delete subfiles after the calculation was completed.