Example: DRF: hyperpolarizability H2O in water

Download DIMQM_DRF_Hyperpol.run

Expert option

This example demonstrates how to use DRF. Here, the hyperpolarizability is calculated of a water molecule surrounded by an environment of 127 water molecules. See also: C.R. Jacob, J. Neugebauer, L. Jensen and L. Visscher, Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties, Physical Chemistry Chemical Physics 8, 2349 (2006)

$ADFBIN/adf << eor
title DRF-TEST H2O in H2O

Basis
H DZ/H
O DZ/O
END

Symmetry NOSYM

Units
 LENGTH Bohr
End

Atoms
O   0.000000   0.000000   0.000000
H  -1.430143   0.000000   1.107393
H   1.430143   0.000000   1.107393
End

DIMQM
 DRF
End

Response
 ALLCOMPONENTS
 HYPERPOL 0.0428
 DYNAHYP
 HARTREE
End

EXTERNALS
O   4 water    2, -0.6690, -11.380487, -11.810553,  -4.515226,  9.3005,  3.0236
H   5 water    2,  0.3345, -13.104751, -11.837669,  -3.969549,  0.0690,  1.5118
H   6 water    2,  0.3345, -10.510898, -12.853311,  -3.320199,  0.0690,  1.5118
         ANAL 2
O   7 water    3, -0.6690,  -1.116350,   9.119186,  -3.230948,  9.3005,  3.0236
H   8 water    3,  0.3345,  -2.822714,   9.717033,  -3.180632,  0.0690,  1.5118
H   9 water    3,  0.3345,  -0.123788,  10.538199,  -2.708607,  0.0690,  1.5118
         ANAL 2

O 379 water  127, -0.6690,  -1.447855,  -3.724807, -24.991095,  9.3005,  3.0236
H 380 water  127,  0.3345,   0.236839,  -4.371458, -25.114712,  0.0690,  1.5118
H 381 water  127,  0.3345,  -1.920631,  -4.018901, -23.270180,  0.0690,  1.5118
         ANAL 2
O 382 water  128, -0.6690,  -7.648252,  12.615523,   3.065177,  9.3005,  3.0236
H 383 water  128,  0.3345,  -7.811672,  14.380624,   3.424766,  0.0690,  1.5118
H 384 water  128,  0.3345,  -8.836905,  12.312256,   1.735989,  0.0690,  1.5118
         ANAL 2
END

END INPUT
eor