Kamaleldeen Nassar

7 Questions 2 Answers 0 Followers

Questions related from Kamaleldeen Nassar

Quantum Espresso optimization calculation not converging?

I have been trying to optimize the geometry of a copper based metal halide perovskite. I opened the CIF file using BURAI GUI and generated the VC-RELAX input file. I have increased the steps to be...

24 October 2023 2,755 0 View

Quantum espresso optimization calculation not converging. What am I doing wrong?

I have been trying to optimize the geometry of a copper based metal halide perovskite. I opened the cif file using BURAI GUI and generated the vc-relax input file. I have increased the steps to be...

28 August 2023 3,084 1 View

Gas chromatography for Carbon Dioxide?

Hi I'm conducting research on the photocatalytic reduction of carbon dioxide, and I'm stuck at choosing the ideal column for my gas chromatography setup to quantify my results. The expected...

03 July 2023 5,057 1 View

Error termination by gaussian just before the calculation ends?

I am trying to optimize a cluster based structure using DFT. However, just before the calculation

27 January 2023 400 3 View

Perovskite Optimization does not converge using gaussian?

am trying to optimize the geometry of (C5H14N2)[CuCl4] using g09. However, the calculation is not converging at any level of theory in 250 cycles. I am new to this field and I think I have made a...

29 December 2022 1,259 4 View

Same results with different solvents in gaussian?

Hi, I'm trying to calculate the adsorption energy of different cations on graphitic carbon nitride quantum dot in different solvents. However, I get the same results every time despite changing...

30 March 2021 9,126 0 View

What to do with this Gaussian Convergence error?

Hi! I'm kind of a beginner with computational chemistry and I\m trying to study the interaction between copper ion and a graphitic carbon nitride quantum dot. the calculation converges with HF but...

03 January 2021 9,264 5 View