Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).
Thank you very much Andy. Great advice.
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
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
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
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
I have this writtin in my output and it just stuck there for a very long time, than it just stop the calculation by itself : ********** The electronic state of the initial guess is 1-A....
07 August 2018 9,077 4 View
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Hi, I have modelled a three-span arch bridge with soil fill over along with pedestals. The FE modelling is done in LUSAS with HX8M solid elements (i.e. 3D solid modelling). The non-linearity is...
20 February 2021 1,346 2 View