Hi there, I need a guidance for the following work. Could anyone help?
I want to find single point energy for a large set of systems using two different DFT methods. Such as B3LYP-D3 and M06-2X D3. Can it be merged in a single input file by using multiple xyz files?
Can the results be outputted to a single csv file?
I found a near similar example from this question, but it is not clear to me. Is there any examples/samples?
EDIT: My quests were not clear, I am extremely sorry for that. Edited part is in bold.