Hi,
On 2014-07-25 06:51, Linas Vilciauskas wrote:
But would it not becoming, reaction and not crystallographic database? Having a phonon spectrum, even if there are imaginary modes is probably very useful, some materials only become stable due to anharmonicity,
You are right. Actually, we have discussed the issue with Peter Murray-Rust, and he has dispelled some of my misunderstandings about the breadth of the quantum chemistry uses.
It seems that it makes sense that we focus on the QM optimisations (most will be DFT I suppose) of *crystalline* materials. After all, TCOD is a crystallography database, isn't it? :)
As a person affiliated with molecular biology and drug design, I would be of course also interested in comparing crystal structures with gas-phase (or I would rather say in vacuo) QM optimised structures; but these, as Peter has told me, are much more diverse and thus more difficult to manage in a coherent database. So we can postpone their addition; in any case, we'll have to flag them carefully and probably keep separately (different ID range or namespace?).
These are just ideas, I regard this as the idea generation stage where the community expectations and our capabilities will become clear so that we can put them down as a set of principles to guide us. Please feel free to contribute and contradict :)
Regards, Saulius