One-electron expectation values: *EXPECT

Directive that control the calculation of one-electron expectation values appear in the *EXPECT input module. Notice, however, that the directives controling the calculation of one-electron expectation values to the geometric Hessian appear in the *ONEINT section.

.ALL CO

Indicates that all components of the expectation value contributions to the nuclear shielding or indirect spin-spin coupling tensors are to be calculated at the same time. This is the default for ordinary calculations. However, in direct and parallel calculations on large molecules this may give too large memory requirements, and instead only the components of one symmetry-independent nucleus are calculated at a time. However, by invoking this keyword, all components are calculated simultaneously even in direct/parallel calculations.

.DIASUS

Invokes the calculation of the one-electron contribution to the magnetizability expectation value. By default this is done using London atomic orbitals. Default value is TRUE if magnetizability has been requested in the general input module, otherwise FALSE.

.ELFGRA

Invokes the calculation of the electronic contribution to the nuclear quadrupole moment coupling tensor (that is, the electric field gradient). Default value is TRUE if nuclear quadrupole coupling constants have been requested in the general input module, otherwise FALSE.

.NODC

Do not calculate contributions from the inactive one-electron density matrix. This will give wrong results for the one-electron expectation values. Mainly for debugging purposes.

.NODV

Do not calculate contributions from the active one-electron density matrix. This will give wrong results for the one-electron expectation values. Mainly for debugging purposes.

.NEFIEL

Invokes the evaluation of the electric field at the individual nuclei. Default value is TRUE if spin-rotation constants have been requested in the general input module, otherwise FALSE. In the current implementation, symmetry dependent nuclei cannot be used when calculating this property.

.POINTS

READ (LUCMD,*) NPOINT

Set the number of integration points to be used in the Gaussian quadrature when evaluating the diamagnetic spin-orbit integrals. Default value is 40.

.PRINT

READ (LUCMD,*) MPRINT

Set print level in the calculation of one-electron expectation values. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.

.QUADRU

Calculates the electronic contribution to the molecular (traceless) quadrupole moment. Default value is TRUE if molecular quadrupole moment have been requested in the general input module, otherwise FALSE.

.SHIELD

Invokes the calculation of the one-electron contribution to the nuclear shielding expectation values. By default this is done using London atomic orbitals. Default value is TRUE if nuclear shieldings have been requested in the general input module, otherwise FALSE.

.SKIP

Skip the calculation of one-electron expectation values. This may give wrong final results for some properties. Mainly for debugging purposes.

.SPIN-S

Invokes the calculation of the diamagnetic spin-orbital integral, which is the diamagnetic contribution to indirect nuclear spin-spin coupling constants. Default value is TRUE if spin-spin couplings have been requested in the general input module, otherwise FALSE.

.STOP

Stop the entire calculation after finishing the calculation of one-electron expectation values. Mainly for debugging purposes.