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Static and frequency-dependent dipole hyperpolarizabilities and corresponding dispersion coefficients

The previous input can be extended to include the calculation of the electric first and second hyperpolarizability components $\beta_{zzz}(\omega_1,\omega_2)$ and $\gamma_{zzzz}(\omega_1,\omega_2,\omega_3)$, for $\omega_1 = \omega_2 =(\omega_3 =) \ 0.00$ and $\omega_1 = \omega_2 =(\omega_3 =) \ 0.072$ au. The corresponding dispersion coefficients up to sixth order are also calculated. For other specific cases, see Sections 27.4 and 27.5

**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCS
.CC2
.CCSD
*CCFOP
.DIPMOM
*CCLR
.OPERATOR
ZDIPLEN ZDIPLEN
.FREQUENCIES
  2
0.00  0.072
.DISPCF
  6
*CCQR
.OPERATOR
ZDIPLEN ZDIPLEN ZDIPLEN
.MIXFRE
  2
0.00  0.072                      !omega_1
0.00  0.072                      !omega_2
*CCCR
.OPERATOR
ZDIPLEN ZDIPLEN ZDIPLEN ZDIPLEN
.MIXFRE
  2
0.00  0.072                      !omega_1
0.00  0.072                      !omega_2
0.00  0.072                      !omega_3
.DISPCF
 6
**END OF DALTON INPUT
Obviously, linear, quadratic and cubic response modules can also be run separately.



Dalton Manual - Release 1.2.1