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Next: 65.27 Exercise: SCF program Up: 65 MATRIX OPERATIONS Previous: 65.25 Writing a matrix   Contents   Index   PDF

65.26 Examples

The following example shows various uses of the MATROP commands.

This second example adds a quadrupole field to H0. The result is exactly the same as using the QUAD command. H0 is overwritten by the modified one-electron matrix, and the nuclear energy is automatically changed appropriately. The subsequent SCF calculations use the modified one-electron operator.

Note that it is usually recommended to add fields with the DIP, QUAD, or FIELD commands. 2018-01-18