How to calculate effective exchange integral (Jab) values between two metal ions within a model dimer structure using gaussian or turbomole packages?

We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...

11 December 2018 5,585 2 View

Why is excited state geometry optimization taking longer time than expected?

31 December 2015 4,482 6 View

How can I fix the error "Error in internal coordinate system'' while opt=qst2 calculation for locating a transition state?

I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate system.'' The last few lines of the output file are...

10 November 2015 9,065 3 View

Which parameter is worth to explain the stability of a molecule in NBO analysis?

IN NBO analysis is the stabilization energy E(2) enough to explain the stability of a molecule. Is there any other parameter to explain the stability. We get a maximum E(2) in some cases which...

09 October 2015 8,104 0 View

How to model the Transition state of a reaction or any of its steps in a binary solvent mixture?

08 September 2015 1,910 1 View

Is pentavelency of carbon possible in case of intermediates found in IRC calculations?

I have a reaction in which an intermediate is having a negative charge on oxygen. when i located the TS and i did IRC i got an intermediate in which the oxygen which should have negative charge...

08 September 2015 8,390 1 View

Can anyone suggest me proper method to locate a transition state of a reaction?

06 July 2015 7,407 4 View

How can we restrict symmetry or point group in Gaussian?

I have a porphyrin system having D2h point group. How can i restrict its Symmetry in Gaussian

04 May 2015 7,457 1 View

Energy minimization in LAMMPS using NVT ?

How do I do energy minimization in lammps with NVT ensemble ? I am using the following command and it does not seem to work. It stops at extremely high energy and gives me the error zero search...

01 March 2021 2,294 3 View

How can I edit suggested publications?

Hi there! I regularly receive suggestion about papers and authors that are totally out of my area. Does anybody know how I can fix this? Thank you!

01 March 2021 9,574 4 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

How to compare 2 samples recruited with different sampling methods?

If I want to compare characteristics of 2 groups of patients, one group is recruited from a random sample of the general public while another group is from a sample with a fixed gender (male to...

26 February 2021 3,526 3 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

Can you perform the Murexide test on samples fixed in Formalin?

I have a fixed sample and would like to use the murexide reaction to test for uric acid composition. I no longer have fresh samples

22 February 2021 1,328 1 View

Monte Carlo simulation?

Hi, i am conducting a Monte Carlo simulation for my new distribution but the MSE values are increasing while the sample size increase, does any experience this issue before and what should i do...

22 February 2021 3,680 4 View

Do you consider undergoing a structure literature review / Meta analysis and getting numerical findings sort of quantitative method?

I am looking for a classification of the research methods included in literature review papers or Meta analysis ones .

22 February 2021 1,131 4 View

How would I use a glycerol fixation to fix whole brain Drosophila tissue?

I need to take IF images with DAPI on a confocal but I need to use a glycerol fixation. Has anyone done this method before, if so how was it done? Thank you.

21 February 2021 3,081 3 View