Adam Jhon Batutay Galay

3 Questions 5 Answers 0 Followers

Questions related from Adam Jhon Batutay Galay

How to calculate magnetic moment in ORCA using mulliken population analysis?

Can someone help how to calculate magnetic moment in ORCA using mulliken population analysis?

21 May 2023 9,464 1 View

How to freeze clusters containing transition metals for geometry optimization in ORCA?

I am currently exploring the ORCA simulation and I am trying to figure out how to freeze the Ti5O10 cluster but I don't know how to do it. Can someone help how to freeze the clusters for geometry...

10 April 2023 3,264 2 View

How to fix errors in geometry optimization using ORCA?

I am new to computational chemistry and I am trying to get the geometry optimization of TiO2 clusters specifically Ti5O10 using DFT methods and currently I am getting problems on how to converge...

01 April 2023 455 7 View