Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 22. INTEGRAL EVALUATION, HERMIT 175
.RPSO Calculate the diamagnetic nuclear shielding tensor integrals using the CTOCD-DZ
method, see Ref. [58, 59, 60]. The gauge origin is, as default, at the center of mass.
Setting the gauge origin somewhere else will give wrong results in calculations using
symmetry.
〈 ∣ 〉
∣∣∣ r
Integral: χ T O l K
µ rK
3 ∣ χ ν where K is the nucleus of interest.
Property label: abcRPSOd, where abc is the number of the symmetry-adapted
nuclear magnetic moment coordinate and d refers to the x, y, z component of
the magnetic field
.S1MAG Calculate the first derivative overlap matrix with respect to an external magnetic
field by differentiation of the London phase factors, see Ref. [115].
Integral: 1 2 Q MN 〈χ µ |r| χ ν 〉
Property labels: dS/dBX , dS/dBY , dS/dBZ
.S1MAGL Calculate the first magnetic half-differentiated overlap matrix with respect to an
external magnetic field as needed with the natural connection, see Ref. [57]. Differentiated
on the bra-vector.
Integral: 1 2 Q MO 〈χ µ |r| χ ν 〉
Property label: d/dBZ
.S1MAGT Test the integrals calculated with the keyword .S1MAG. Mainly for debugging
purposes.
.S1MLT Test the integrals calculated with the keyword .S1MAGL. Mainly for debugging
purposes.
.S1MRT Test the integrals calculated with the keyword .S1MAGR. Mainly for debugging
purposes.
.S2MAG Calculate the second derivative of the overlap matrix with respect to an external
magnetic field by differentiation of the London phase factors, see Ref. [115].