parameter |
value |
lattice parameter |
bulk modulus |
lattice energy |
integration of |
1 |
5.3066 |
- |
– 141.5 |
total energy |
2 |
5.2822 |
- |
– 216.9 |
(parameter 1) |
3 |
5.5044 |
34.14 |
– 198.5 |
4 |
5.4985 |
33.81 |
– 200.7 |
|
integration |
1 |
5.5041 |
- |
- |
of matrix elements |
2 |
5.5044 |
34.14 |
– 198.5 |
(parameter 2) |
3 |
5.5044 |
34.13 |
– 198.5 |
4 |
5.5044 |
34.13 |
– 198.5 |
|
auxiliary basis set |
1 |
5.3555 |
32.44 |
– 145.4 |
(parameter 3) |
2 |
5.5044 |
34.14 |
– 198.5 |
3 |
5.5039 |
34.28 |
– 198.3 |
|
Experiment |
5.57 |
28.5 |
189 |
|
Table 6 - Effect of computational parameters on calculated properties of NaCl
(8-511G (Na), 86-311G (Cl) basis set, Dirac-Slater exchange/Perdew-Zunger correlation)