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Contents 1 *EXPECTATION VALUE -- Evaluate expectation values 1.1 .OPERATOR 1.2 .ORBANA 1.3 .PROJEC 1.4 .PRINT

*EXPECTATION VALUE -- Evaluate expectation values

This section gives directives for the calculation of expectation values.

.OPERATOR

Specification of general one-electron operators.

See the specification of one-electron operators section for more information and explicit examples.

Advanced options

.ORBANA

Analyze contributions to an expectation value from the individual orbitals.

.PROJEC

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

Programmers options

.PRINT

Print level.

Default:

.PRINT
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