Maciej Spiegel

3 Questions 6 Answers 0 Followers

Questions related from Maciej Spiegel

What is the best way to obtain protein active center for quantum mechanic studies?

Hello there, I am going to model a simple reaction between Fe from heme of human erythrocyte catalase and hydrogen peroxide using QM methods. Before that I need to have valuable structure of...

14 August 2020 8,289 4 View

Which level of theory choose as a reference method?

Hello everyone, I do calculations on compounds with about 25-30 atoms (hydrogen, carbon, oxygen) and about 110 electrons in a water solvent (SMD solvation model). These are optimizations and...

06 June 2020 7,260 10 View

Why does Gaussian converts B3LYP to UB3LYP automatically?

Hello, I'm submit to Gaussian09 input file of molecule as in attached image. The problem is upon execution, when method is automatically changed from B3LYP (restricted by default) to UB3LYP and...

04 December 2019 4,746 2 View