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.