This section gives directives for the calculation of expectation values.


Specification of general one-electron operators.

See the One-electron operators section for more information and explicit examples.

Advanced options


Analyze contributions to an expectation value from the individual orbitals.


Decompose an expectation value in contribution from fragment orbitals. This action presupposes that a projection analysis has been performed, see *PROJECTION section for details.

Programmers options


Print level.