Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 22. INTEGRAL EVALUATION, HERMIT 177
Select which atoms for which a given atomic integral is to be calculated. This applies
mainly to property integrals for which there exist a set of integrals for each
nucleus. Read one more line containing the number of atoms selected, and then another
line containing the numbers of the atoms selected. Most useful when calculating
diamagnetic spin-orbit integrals, as this is a rather time-consuming calculation. The
numbering is of symmetry-independent nuclei.
.SOFIEL External magnetic-field dependence of the spin–orbit operator integrals [121].
〈 ∣ 〉
Integral: 1 ∑ ∣∣∣
2 K Z r
K χ T O r K−r O r T K
µ rK
3 ∣ χ ν
Property labels: SOMF XX, SOMF XY, SOMF XZ, SOMF YX, SOMF YY, SOMF YZ,
SOMF ZX, SOMF ZY, SOMF ZZ.
.SOMAGM Nuclear magnetic moment dependence of the spin–orbit operator integrals [122].
Integral: ∑ 〈 ∣ 〉
∣∣∣
K Z r
K χ T K r LI−r K r T L
µ rK 3 r3 ∣ χ ν
L
Property label: abcSOMMd, where abc is the number of the symmetry-adapted
nuclear magnetic moment coordinate, and d refers to the x, y, or z component
of the spin–orbit operator.
.SORT I Requests that the two-electron integrals should be sorted for later use in sirius.
See also keywords .PRESORT in the **DALTON and *TRANSFORMATION input sections.
.SOTEST Test the calculation of spin-orbit integrals as requested by the keyword .SPIN-O.
.SPHMOM
READ (LUCMD,*) IORSPH
Spherical multipole integrals to order IORSPH. Read one more line specifying order.
See also the keyword .CARMOM.
Property label: CMiijjkk
where i + j + k =IORDER, and where ii = (i/10)*10+mod(i,10).
.SPIN-O Spatial spin-orbit integrals, see Ref. [123]. Both the one- and the two-electron
integrals are calculated, the latter is stored on the file AO2SOINT.
One-electron Integral: ∑ 〈 ∣ ∣ 〉 ∣∣∣
A Z l ∣∣∣
A χ A µ r 3 χ ν where Z A is the charge of nucleus A
A
and the summation runs over all nuclei of the molecule.
Property labels: X1SPNORB, Y1SPNORB, Z1SPNORB