Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE271
.PV SO2 Sets A and B in the linear response function to the parity-violating operator and
the two-electron spin–orbit integrals. The .TRPFLG keyword will also be set by this
option.
.QUADMOM Sets A and B to the quadrupole operators.
.QUADXX/XY/XZ/YY/YZ/ZZ Sets A and B to the XX, XY, XZ, YY, YZ, or ZZ component
of the quadrupole operator, respectively.
.RESTLR Restart of response calculation. This can only be used if the operator specified
is the same which was used last in the previous response calculation.
.SOPRSY Calculate both α ij and α ji to test the quadratic accuracy of the calculated property.
Mainly for debugging purposes.
.FERMI Sets A and B to be all spin-dipole operators found on the file AOPROPER, i.e. all
spin-dipole operators requested in the **INTEGRALS input module.
.SPIN-O Sets A and B to spin-orbit operators.
.SPNORX/Y/Z Sets A and B to the X, Y, or Z component of the spin–orbit operator,
respectively.
.THCLR
READ *, THCLR
Relative convergence threshold for all requested linear response functions. Default
is 1.0D-3; note that this number should be at least 10 times bigger than the final
gradient norm in the SCF/MCSCF wave function optimization. The accuracy of
the linear response properties will be quadratic in this threshold; thus the default
corresponds to convergence to approximately 6 digits.
.TRIPLET Defines A and B to be triplet operators. Will also make a simultaneous *LINEAR
.SINGLE RESIDUE calculation to a calculation of triplet excitation energies and transition
moments.
26.1.3 Linear response excitation energies calculation: *LINEAR with .SINGLE
RESIDUE
Single residues of the linear response function is computed. Residues of a linear response
function correspond to transition moments and the associated poles correspond to vertical
electronic excitation energies.