Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 27. COUPLED-CLUSTER CALCULATIONS, CC 305
top), LINEAR, and GENER (use point group symmetry from geometry input). Note
that the .AVERAG option should be specified in the *CCCR section before any .OPERAT
or .DIPOLE input.
.DCKERR
READ (LUCMD,*) MFREQ
READ (LUCMD,*) (DCRFR(IDX),IDX=NCRFREQ+1,NCRFREQ+MFREQ)
Input for dc-Kerr effect γ ABCD (−ω; 0, 0, ω): on the first line following .DCKERR the
number of different frequencies are read, from the second line the input for ω D = ω is
read. ω B and ω C to 0 and ω A to −ω.
.DFWMFR
READ (LUCMD,*) MFREQ
READ (LUCMD,*) (BCRFR(IDX),IDX=NCRFREQ+1,NCRFREQ+MFREQ)
Input for degenerate four wave mixing γ ABCD (−ω; ω, ω, −ω): on the first line following
.DFWMFR the number of different frequencies are read, from the second line the input
for ω B = ω is read. ω C is set to ω, ω D and ω A to −ω.
.DIPOLE Evaluate all symmetry allowed elements of the second dipole hyperpolarizability
(max. 81 components per frequency).
.DISPCF
READ (LUCMD,*) NCRDSPE
Calculate the dispersion coefficients D ABCD (l, m, n) up to l + m + n = NCRDSPE. Note
that dispersion coefficients presently are only available for real fourth-order properties.
.ESHGFR
READ (LUCMD,*) MFREQ
READ (LUCMD,*) (BCRFR(IDX),IDX=NCRFREQ+1,NCRFREQ+MFREQ)
Input for electric field induced second harmonic generation γ ABCD (−2ω; ω, ω, 0): on
the first line following .ESHGFR the number of different frequencies are read, from the
second line the input for ω B = ω is read. ω C is set to ω, ω D to 0 and ω A to −2ω.
.L2 BC solve response equations for the second-order Lagrangian multipliers ¯t BC instead
of the equations for the second-order amplitudes t AD .
.L2 BCD solve response equations for the second-order Lagrangian multipliers ¯t BC , ¯t BD ,
¯t CD instead of the equations for the second-order amplitudes t AD , t AC , t AB .