TABLE II.
Atomic forces (e2/Å2) computed via the analytical expression and the finite difference procedure and their differences.
| Tested atoms | Water-1 O | Water-1 H1 | Water-1 H2 | Water-2 O | Water-2 H1 | Water-2 H2 |
|---|---|---|---|---|---|---|
| Analytical forces | (0.096 951 679, | (−0.049 846 750, | (−0.042 834 464, | (0.055 862 413, | (−0.248 587 088, | (0.188 454 211, |
| −0.008 409 817, | −0.237 351 651, | 0.245 826 708, | 0.009 291 242, | 0.001 371 87, | −0.010 728 352, | |
| 0.124 608 301) | −0.076 271 576) | −0.048 683 253) | −0.136 952 953) | −0.041 030 761) | 0.178 330 242) | |
| Finite-difference forces | (0.096 951 679, | (−0.049 846 749, | (−0.042 834 464, | (0.055 862 412, | (−0.248 587 086, | (0.188 454 212, |
| −0.008 409 817, | −0.237 351 652, | 0.245 826 707, | 0.009 291 241, | 0.001 371 87, | −0.010 728 352, | |
| 0.124 608 301) | −0.076 271 576) | −0.048 683 253) | −0.136 952 954) | −0.041 030 761) | 0.178 330 242) | |
| Deviations | (−0.3 × 10−9, | (0.6 × 10−9, | (0.02 × 10−9, | (−1.4 × 10−9, | (2.0 × 10−9, | (0.8 × 10−9, |
| −0.3 × 10−9, | −1.1 × 10−9, | −1.0 × 10−9, | −0.9 × 10−9, | 1.1 × 10−9, | 0.2 × 10−10, | |
| 0.5 × 10−9) | 0.2 × 10−9) | −0.4 × 10−9) | −0.9 × 10−9) | −0.1 × 10−10) | −0.3 × 10−9) |