Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 26. LINEAR AND NON-LINEAR RESPONSE FUNCTIONS, RESPONSE281
.THCPP
READ *, THCPP
Threshold for solving the linear response eigenvalue equation. Default is 10 −3 .
.X2TEST Test the contributions to the quadratic response function arising from the X [2]
term. Mainly for debugging purposes.
26.1.7 Cubic response calculation: *CUBIC
Calculation of fourth-order properties as cubic response functions [169, 170, 90]. A, B,C, and
D-named options refer to the operators in the cubic response function 〈〈A; B, C, D〉〉 ωb ,ω c,ω d
.APROP, .BPROP, .CPROP, .DPROP Specify the operators A, B, C, and D. The line following
this option should be the label of the operator as it appears in the file AOPROPER.
.BFREQ, .CFREQ, .DFREQ The frequencies ω b , ω c , and ω d , respectively. Input as in .FREQUE.
.DC-SHG Only response functions connected to the static electric field-induced second harmonic
generation are computed, γ(−2ω; ω, ω, 0).
.DC-KERR Only response functions connected to the static electric field induced Kerr effect
are computed, γ(−ω; ω, 0, 0).
.DIPLEN Sets A, B, C, and D to dipole operators.
.DIPLNX Sets A, B, C, and D to the x dipole operator.
.DIPLNY Sets A, B, C, and D to the y dipole operator.
.DIPLNZ Sets A, B, C and D to the z dipole operator.
.FREQUE
READ *, NFREQ
READ *, FREQ(1:NFREQ)
Sets the frequencies whenever a optical process is specified. Can also be used for the
residue calculation and in which case both ω b and ω c for the single residue and only
ω b for the double residue.
.IDRI Only response functions connected to the intensity dependent refractive index are
computed, γ(−ω; ω, −ω, ω).
.INVEXP Solve the linear set of equations for the second-order perturbed wave function
through explicit matrix inversion. Mainly for debugging purposes.