Re: [Wien] Optimization prior to applying HSE06

2021-10-19 Thread Laurence Marks
Unlined: On Tue, Oct 19, 2021, 5:02 AM shamik chakrabarti wrote: > Dear Prof. Marks, > > I am replying to all of your comments as below; > > > On Tue, 19 Oct 2021 at 12:50, Laurence Marks > wrote: > >> To what extent does the existing literature indicate that, for your >> co

Re: [Wien] Optimization prior to applying HSE06

2021-10-19 Thread shamik chakrabarti
Dear Prof. Marks, I am replying to all of your comments as below; On Tue, 19 Oct 2021 at 12:50, Laurence Marks wrote: > To what extent does the existing literature indicate that, for your > compound, positions change with full hybrids? > I have used HSE06 for a structure

Re: [Wien] Optimization prior to applying HSE06

2021-10-19 Thread Laurence Marks
To what extent does the existing literature indicate that, for your compound, positions change with full hybrids? To what extent is it relevant for you to use a full hybrid? Of course in some cases they are bad! To what extent do properties you might want to know (such as band gaps) depend upon m