Corentin Lefebvre

6 Questions 96 Answers 0 Followers

Questions related from Corentin Lefebvre

Remove the magnetism of mechanism arrows in ChemDraw / Free angles to draw arrows in ChemDraw?

Dear all, This has been a long time wondering how to handle arrows in ChemDraw, especially for writing mechanisms. When choosing the arrow tool, the angle is not human-chosen and unfriendly,...

25 November 2023 7,438 0 View

Plotting first-order simulated NMR spectra (Gaussian 16 output)?

Dear colleagues, Do you know any software (free would be the best!) to plot first-order simulated NMR spectra (including chemical shift, coupling constants, splitting pattern and...

19 January 2022 7,825 2 View

Ddikick.x : Process 0: trapped a segmentation fault (SIGSEGV) / Gamess recurrent error : where might be the error ?

Dear colleagues, I tried to install Gamess (version = 30 SEP 2020 (R2)) on my personnal machine: Ubuntu 20.04 Focal Fossa LTS but always fall on the the same error when performing a try...

20 July 2021 4,418 2 View

How to obtain a wavefunction file (.wfn) for a given excited-state ?

Dear all, I'm wondering how to obtain a wavefunction file (.wfn) for a given excited-state with Gaussian09 or Gaussian16 Let's consider I use TD-DFT for the determination of 10 excited-states of...

16 March 2021 6,427 3 View

Morokuma on Gamess, recurrent error, where am I wrong ?

Dear all, I'm trying to make a Morokuma analysis with Gamess and always fall on the same error I could not solve: "total number of electrons in super molecule is not equal to the sum of those in...

26 November 2020 9,284 1 View

An idea about the range of oxidation potential of alkyl halides (especially iodide) ?

I am actually wondering what is the range of oxidation potential of alkyl halides, especially species bearing an Iodine atom. I didn't find information in my book (organic electrochemistry by Ole...

26 May 2020 1,625 4 View