Finding transition state using Gaussian Program package?

I am trying to find the transition state (TS) using Gaussian Package. But for my system the spin multiplicity of the reactant and product is different. So, What should be the spin multiplicity of...

09 October 2019 4,382 4 View

Bader Charge Analysis in Gaussian Program Package?

Hey! I am looking for any program package which can read output of Gaussian program package and can perform Bader Charge analysis. If anyone has any idea about this, please share. Your...

06 July 2019 8,549 7 View

How to increase geometry cycles in Gaussian program package?

Hey all, I am working with Gaussian 16 program package. For one of my geometry optimization calculations more than 100 geometry cycles runs are required. But even when I am including the tag...

05 June 2019 6,236 3 View

How can I plot PDOS and ODOS using GaussSum software?

Hey all! I am new to GuassSum software. Although I am able to plot total DOS but I not getting PDOS and ODOS. If I want PDOS plot of only 2 atoms (say) out of a total of 10 atoms (say) of a...

08 September 2018 628 4 View

Choice of initial and final temperatures in MD simulation using VASP?

Hey All! I am new to VASP. I want to perform MD calculations for my system. But I am confused about the choice of temperature for my calculations. Initially, I chose TEBEG=TEND, but then I read...

05 June 2018 6,657 0 View

Gaussian basis-sets?

I searched a lot but couln't find the full-fledged description about the basis sets (mainly SDD, MWB, and LanL2DZ) implemented in gaussian program package. So please suggest any material (site or...

04 May 2018 5,171 0 View

Convergence criterion in Gaussian program package?

In Gaussian program package, while performing geometry optimization, when we choose opt=tight, convergence threshold for force set to 1.5*10^-5 Hartree/Bohr, for displacement it is 6.0*10^-5...

04 May 2018 1,100 5 View

Van der waals interaction in Gaussian program package?

Hey all! I am using Gaussian-program package for my work. I am doing DFT calculations and want to include Van der Waals interaction in my calculation. I searched for the keywords but I didn't...

03 April 2018 4,827 7 View

Generating .cube files in gaussian program package?

Hey all! I am using gaussian16 program package (not the GUI i.e. gauss-view). I want to plot charge density for a metal cluster but for doing this .cube file is required. Does anyone have any idea...

03 April 2018 9,722 4 View

IRC and QST2 in gaussian package?

Hey all, I am a beginner for Gaussian package. I am little bit confused between QST2 and IRC calculations implemented in Gaussian package. IRC is done for calculating reaction paths but as far as...

03 April 2018 546 2 View

How to normalise data on OPM package from R Studio ?

Good afternoon, I recently used OmniLog from BIOLOG for my experimentations : I tested the metabolism of different strains on 2 types of plates. I have 16 strains of 3 different groups...

02 March 2021 3,584 1 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

How to plot the probability paper of Gumbel distribution using R programing?

In R-studio, there are many commands of Gumbel package. Arguments are also different. I`m asking about the alpha parameter of the Copula which must be greater than 1. If this is the one used to...

25 February 2021 5,229 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

Has anyone had luck using cell lines other than HEK 293 (such as COS1) to package lentivirus?

I am looking to package lentivirus in endothelial cells but I am opposed to using 293 cells due to personal ethics regarding the source. I have done some reading and saw that COS1, COS7, & CHO...

25 February 2021 3,030 1 View

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25 February 2021 5,713 1 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

Implementation of chance-constrained optimization problem via scenario approach?

23 February 2021 7,826 2 View