Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

`POINT`¶

(remove POINTS synonym from documentation?)

The number of points to be calculated on a reaction path is specified by POINT=n. Used only with STEP in a path calculation. POINT or POINTS can be used.

POINTis under user control. Use the smallest number that will provide the path you want. For the CH₃CL stretch example below, 40 points were used. If you use more than the smallest number, it should still run okay, but the run will take longer, because the path will be longer.

Example: Stretching a C-Cl bond in CH₃Cl. In this example, the C-Cl bond length starts at 1.5 Ångstroms, and stretches by 0.02 Ångstroms at a time to 2.3 Ångstroms.

  step=0.02  point=40
CH3Cl Stretching the C-Cl bond

Cl    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 C    1.50000000 -1    0.0000000  0    0.0000000  0    1    0    0
 H    1.10153604  1  108.0234648  1    0.0000000  0    2    1    0
 H    1.10231454  1  108.0092176  1  120.0000000  1    2    1    3
 H    1.10177640  1  107.8415102  1 -120.0000000  1    2    1    3

For a graphical representation of rotating a torsion angle in n-butane, see GUI. To reproduce this example, download the ZIP file.

For an alternative way of defining points on a path, that produces an output similar to the conventional output, see alternative points.

POINT¶

`POINT`¶