65.26 Examples

The following example shows various uses of the MATROP commands.

matrop.com

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.

matropfield.com



molpro@molpro.net 2018-12-10