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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 nuclear shieldings  tensor is 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 to large memory requirements, and instead the components of one symmetry independent nucleus are calculated simultaneously instead. 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.

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

.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.

.NEFIEL Invokes the evaluation of the electric field 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,*)

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.


next up previous contents index
Next: Geometry analysis: *GEOANA Up: Directives for evaluation of Previous: Calculation of excitation energies:

Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997