3.8. BONDAT: Generate atom coordinates
| site | temporary atom sites needed for geometry calculations |
| calcat | calculate atom from given atoms in specifiedconfiguration |
| BONDAT | Option | Code | Arg | Def | |
| update bdf | nu | no update of archive file | |||
| uf | update archive file | ||||
| set U for new atoms | dp | u | 0.035 |
| site | 1 | site label[a] | |
| 2-4 | fractional coordinates x, y, z | ||
| Notes: a. If label matches site on the bdf, these coordinates will be substituted for the calculation. Otherwise a new site will be added to the atom list. This site will not be added to the punch file. | |||
| calcat | 1 | calculation type | Code | N | M | Angles |
| linear | 2 | 1 | ||||
| trigon | 3 | 1 | ||||
| tetchn | 3 | 2 | ||||
| teterm | 3 | 3 |  1 | |||
| sqrpln | 3 | 2 | ||||
| octhed | 3 | 4 | ||||
| hexgnl | 3 | 3 | ||||
| genral | 3 | 1 | 12 | |||
| methyn | 4 | 1 | ||||
| trterm | 3 | 2 | ||||
| median | 4 | 1 | ||||
| 2 | bond distance in Å | |||||
| 3- | labels of atoms used in the generation, followed by atom labels of generated atoms [a] | |||||
| Notes: a. Atom labels must match identically those in the bdf. The number of fields required depends on the calculation. The first N fields will be used for the generators and the next M fields will be used for the generated atoms. The final angle fields will be used only for the specified generation type. The coordinates of the generating atoms must be such that the atoms are connected, not related by a symmetry operation other than the identity. | ||||||