|
- charge : 분자의 전체 charge를 쓴다.
ex) cation : 1 or +1 , anion : -1 , neutral : 0
- spin multiplicity [2S +1] (S is 분자의 total spin)
⑤ Molecular specification
- cartesian coordinate
[Element] X-coordinate Y-coordinate Z-coordinate
- Internal coordinate (=Z-matrix)
[Element] distances angles di
|
|
메뉴펼치기
