Dear CRYSTAL community,
I am working on charge state calculations using CRYSTAL17 and would like clarification on how to correctly set up a system with a net charge.
I am studying bulk hydride LiBeH3 and intend to simulate it in different charge states (e.g., [LiBeH3]+1 and [LiBeH3]-1 i.e., LiBeH3 compound with net +1 or -1 charge).
Thank you,
R. Zosiamliana
PSRC, Pachhunga University College
Mizoram, India.