Kirill Kulaev

3 Questions 1 Answers 0 Followers

Questions related from Kirill Kulaev

What analytical equations are used to calculate nuclear gradients in dft?

I'm looking for an explanation of how the calculation of nuclear gradients works in DFT in the context of geometric optimization. Mostly, I want to know what equations are used to calculate...

04 November 2023 8,118 1 View

How to freeze atomic positions and set atomic charges when optimizing geometry in pybel?

I'm trying to do something like docking, but for crystals, in the task of transcribing XANES spectra, estimating the random positions of inserted atoms into a fixed crystal structure using a graph...

24 October 2023 3,823 0 View

How can I automatically get charges of each carbon and nitrogen atom in skeleton of molecule after gaussian calculation?

Hi, I have a list of output files after a Gaussian calculation, and I want to get the charges of carbon and nitrogen atoms in the constant skeleton of these molecules to use them later as QSAR...

18 July 2023 6,407 1 View