Piotr Szkudlarek

6 Questions 5 Answers 0 Followers

Questions related from Piotr Szkudlarek

Is there any way of restarting ORCA optimization if the program doesn't make a single ionic step in the time limit?

Hi, I would like to ask if there is any possibility of restarting geometry optimization calculations after they end with timeout in ORCA before doing a single ionic step. Here is my input: #...

04 December 2024 3,827 0 View

Is it OK to use LREAL = Auto in the singlepoint calculations for phonopy? How can I make my singlepoint calculations converge?

Dear Community, I am facing problems during the singlepoint calculations for phonons from Phonopy. For some geometries, the SCF doesn't want to converge even after 660 SCF iterations. I tried many...

15 March 2023 2,214 1 View

How can I generate perturbed geometry using data from matdyn.modes from the Quantum Espresso?

Dear all, I am trying to generate the geometry for the vibrations that has imaginary frequency. However, I am not sure how to take the phase factor into account. Lets say my geometry is (in...

26 January 2023 10,070 0 View

How to calculate the enthalpy for single molecule (N-) in ADF 2019?

Dear community, I want to calculate the enthalpy and the Gibbs free energy for a N- molecule. Is that possible? It is impossible to do it by performing the frequencies calculations. How shoud I do...

12 July 2022 3,635 1 View

File matdyn 1 is not generated by Quantum Espresso. What is the reason?

Dear Researchgate community, I am trying to perfom phonon calculation in Quantum Espresso for my structure. However, not all files are created during this process. I one case, file "matdyn2" was...

11 June 2022 9,775 0 View

How can I start a quantum chemistry calculations with Gaussian with modified basis set?

I want to run geometry optimization in Gausian. Currently I am running it this way: #N B3LYP/3-21G OPT NOSYMMETRY 0 6 Dy 0.00000000 0.00000000 0.00000000 F 2.14203091 0.10643632...

28 June 2020 3,189 9 View