| 1 |
,,,, |
| 2 |
# Time Correlation function for Dipolar Liquid,,,, |
| 3 |
"# Tau = Integration[e^(-x/T),{x, 0, Infinity}]",,,, |
| 4 |
# Diffusion for Dipolar Liquid,,,, |
| 5 |
# R = 12 A,,,, |
| 6 |
#Method,#Damping Alpha,#Tau ( +- error ) (fs),Error,#D+-(error) (10^-4 cm^2/s) |
| 7 |
Ewald,0.3119,470.158 (0.613),,1.136(0.000046) |
| 8 |
,0,87.462 (0.065),,3.546(0.00012) |
| 9 |
Hard,0.1,136.743 (0.107),,2.517(0.000148) |
| 10 |
,0.2,399.874 (0.536),,1.156(0.000076) |
| 11 |
,0.3,498.009 (0.561),,1.163(0.000103) |
| 12 |
,0,416.591 (0.485),,1.041(0.000102) |
| 13 |
SP,0.1,379.644 (0.485),,1.064(0.000049) |
| 14 |
,0.2,438.598 (0.498),,1.109(0.000105) |
| 15 |
,0.3,475.987 (0.619),,1.211(0.000207) |
| 16 |
,0,412.767 (0.479),,1.119(0.000098) |
| 17 |
GSF,0.1,421.143 (0.488),,1.039(0.000043) |
| 18 |
,0.2,400.545 (0.451),,1.058(0.000123) |
| 19 |
,0.3,437.482 (0.570),,1.21(0.000117) |
| 20 |
,0,434.608 (0.465),,1.15(0.000031) |
| 21 |
TSF,0.1,411.412 (0.486),,1.172(0.000035) |
| 22 |
,0.2,545.251 (0.651),,1.153(0.000052) |
| 23 |
,0.3,459.63 (0.580),,1.125(0.000075) |
