How is the geometry specified? i.e. what does the input for a calculation look like?
(Leach,
Molecular Modelling, pg. 2)
An obvious way to write the structure is using Cartesian coordinates (x, y, z) for every atom( nucleus). For example, a water molecule could be given as:
|
Centre |
Atomic |
Coordinates
(Angstroms) |
|
||
|
number |
number |
X |
Y |
Z |
|
|
1 |
8 |
0.000000 |
0.000000 |
0.000000 |
|
|
2 |
1 |
0.000000 |
0.000000 |
0.960000 |
|
|
3 |
1 |
0.905098 |
0.000000 |
-0.319997 |
|