20.7 Calculating expectation values

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20.7 Calculating expectation values

By default, the program calculates the dipole expectation and transition moments. Further expectation values or transition properties can be computed using the TRAN, TRAN2 and EXPEC, EXPEC2 directives.

Subsections

20.7.1 Matrix elements over one-electron operators
20.7.2 Matrix elements over two-electron operators

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002