8 lines
145 B
YAML
8 lines
145 B
YAML
crystal_pol:
|
|
mem: 24
|
|
n_procs: 20
|
|
level: "b3lyp/aug-cc-pVDZ"
|
|
pop: "chelpg"
|
|
mult: [0, 1]
|
|
n_atoms: 18
|
|
comment: "Crystal" |