- #1
pigbear
- 10
- 0
I try to to some first principle calculation in the environment of free electron gas. For intance, the total energy of one atom or a cluster in the free electron gas.
What kind of calculation program could I choose ? I only know that VASP provide an opion to create charged background. However, it 's designed for periodic structures intead of atom or molecular calculation? For calculate few atom, a trick is required and it's so time and memory consuming!.
What kind of calculation program could I choose ? I only know that VASP provide an opion to create charged background. However, it 's designed for periodic structures intead of atom or molecular calculation? For calculate few atom, a trick is required and it's so time and memory consuming!.