Table 1 Cutoff radius r c of the pseudoatomic orbitals and number of primitive orbitals for s-, p-, and d-orbitals (n s, n p, n d)
r c (a.u.) | n s | n p | n d | |
---|---|---|---|---|
Ni | 6.0 | 2 | 1 | 1 |
C | 6.0 | 2 | 2 | – |
H | 4.0 | 2 | 2 | – |
r c (a.u.) | n s | n p | n d | |
---|---|---|---|---|
Ni | 6.0 | 2 | 1 | 1 |
C | 6.0 | 2 | 2 | – |
H | 4.0 | 2 | 2 | – |