9 |
|
CH4 16.05 |
10 |
|
CH3 15.04 |
11 |
|
CH2 14.03 |
12 |
< |
CH 13.02 |
12 |
> |
CH 13.02 |
13 |
> |
DIP 9.00765 |
14 |
|
SSD 18.0153 |
15 |
|
SSD1 18.0153 |
16 |
|
SSD_E 18.0153 |
58 |
|
|
59 |
|
begin DirectionalAtomTypes |
60 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
61 |
+ |
DIP 0.5 0.5 0 |
62 |
|
SSD 1.7696 0.6145 1.1550 |
63 |
|
SSD1 1.7696 0.6145 1.1550 |
64 |
|
SSD_E 1.7696 0.6145 1.1550 |
75 |
|
|
76 |
|
begin LennardJonesAtomTypes |
77 |
|
//Name epsilon sigma |
78 |
+ |
DIP 0.038025 3.12 |
79 |
|
SSD 0.152 3.051 |
80 |
|
SSD1 0.152 3.016 |
81 |
|
SSD_E 0.152 3.035 |
166 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
167 |
|
// esu centi-barn) |
168 |
|
// |
169 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
170 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
171 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
172 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |