How to enable submit button in Gaussview 6.0.16?

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How to calculate the dissociation energy of the oxides per unit volume?

I have prepared a Erbium Doped Borate glass and I am working on calculations of Elastic Moduli of the glass. I have referred some of the articles but I couldn't understand how they have...

23 May 2024 5,707 0 View

What is the standard formula to calculate the conductivity from energy gap ?

I need to calculate the conductivity of the my material. From the previous reported articles i got these formulas 1. σ ∝ exp(-Eg/2*Kb*T) Kb - Boltzmann constant T - Temperature (in kelvin) Eg...

25 April 2024 1,421 3 View

Can someone explain the procedure for Calculating Judd Ofelt Parameters?

I'm working on a project related to Luminescence Properties of Rare Earth Glasses (not Europium). I have read some articles related to Judd Ofelt Parameters, but I couldn't able to understand the...

26 March 2024 2,287 0 View

How can one calculate the refractive index from the absorbance data of the glass?

I have conducted an experiment on the UV Absorption Spectrum for my glass samples and I have obtained the Absorbance values for the corresponding wavelengths. Unfortunately, I did not measure the...

17 December 2023 5,071 3 View

How to do N-Methylation of Indole?

I need to substitute N position with ethyl or methyl groups. How can I achieve this with good yield?

25 September 2023 7,446 1 View

How can I define the two different solvent simultaneously in the Gaussian 16 software?

I need to optimize the structure in solvent mixture of ethanol and toluene in various proportion (Gaussian 16 software) using the DFT methods. How can I define this in gaussian 16...

29 July 2023 1,458 3 View

What are the reaction conditions for Aldehyde Amine coupling?

I have tried to couple Aldehyde and amine but the formed imine gets hydrolysed back. I don't have dean stark apparatus to remove the water. Is there any other option to remove the water.

24 February 2023 4,186 6 View

Why should oxygen vacancies exist when sintered in air at high temperature?

Why should oxygen vacancies exist when sintered in air at high temperature where there is no shortage oxygen molecules at high temperature?

16 August 2014 5,608 3 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 View

What is the recommended type of pseudopotentials for QE?

Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...

09 July 2024 9,541 5 View

Designing Inclusive City. What's your opinion regarding my group's campaign below?

Hello! I have a campaign assignment related to inclusive cities. Would you mind to take a look and give your opinion regarding my group's campaign? What kind of public facilities do you think are...

07 July 2024 368 0 View

What to do for Error termination via Lnk1e in /share/apps/gaussian/g16/l502.exe, for Ce through B3LYP/SDD?

I am trying for the structure optimization via Gaussian16 DFT calculation, for a system consisting of C,H, N, O and Ce atoms. Where I am using B3LYP/ 6,311G(d,p) C, H, N and O and B3LYP/SDD for...

30 June 2024 9,979 4 View

Which free software is preferable for DFT calculations?

I want to perform DFT calculations for a triple cation mixed crystal. Which software is preferable and free?

28 June 2024 5,255 2 View

Can someone help me to model a core-shell nanostructure in GDIS and subsequently prepare the fdf file for using in SIESTA?

I am very new to the material modelling in GDIS. So, I want to learn how to model a nanostructure specifically core-shell in GDIS.

28 June 2024 5,224 0 View

How to do DFT calculations and which free software is easy recommended for that?

i want to do DFT calculations for a triple cation mixed crystal. Can somebody help me in this regard?

27 June 2024 1,804 0 View

Alexey N. Masliy

I rarely use GaussView and never used it to run tasks, so I'll just assume that the program didn't find the path to Gaussian or some other path/setting required for the program to work.

Mohsen El-Tahawy

try to install gview submitter after installing Gaussian

Asma Al

Akilesh Manimuthu were you able to resolve this? I’m facing the same issue.