What are qualities in parenthesis in the Gamma tensor?
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Dear developers and others.
I am a bit confused about the output of the second hyperpolarizability calculation:
******************************************************************************* SECOND HYPERPOLARIZABILITY (GAMMA) TENSOR COMPONENT GAMMA ******************************************************************************* XXXX 1.0077E+04 ( 1.0077E+04) XXXY 4.1650E-13 ( 1.9458E-08) XXXZ 5.9072E-13 ( 2.5339E-08) XXYY 3.9702E+03 ( 3.9702E+03) XXYZ -1.0917E+03 ( -1.0917E+03) XXZZ 3.2158E+03 ( 3.2158E+03) XYYY 7.0166E-13 ( 1.4903E-07) XYYZ 5.2035E-14 ( 2.4139E-08) XYZZ 1.9596E-13 ( 1.3356E-08) XZZZ 6.7898E-13 ( -7.7814E-09) YYYY 7.2247E+03 ( 7.2247E+03) YYYZ -4.5162E+02 ( -4.5162E+02) YYZZ 3.0331E+03 ( 3.0331E+03) YZZZ -1.5476E+01 ( -1.5476E+01) ZZZZ 1.1089E+04 ( 1.1089E+04)What are the quantities in parentheses? Are these a result of some rotation? If so, then why only the minor components change? Which ones are the real ones I should use?
Thank You in advance.
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Hi,
I understand your confusion as this is not clearly explained anywhere in the output. The values within parentheses are those obtained as such from the CPHF/KS calculation. The values outside the parentheses are those obtained with an a posteriori symmetrization.
In your case above, the large components are not affected by the symmetrization, which only helps "cleaning" the vanishing components (i.e. they become cleaner "zeros").
Hope this clarifies things a little,
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Thank You very much, prof. Erba! That did clarify the matter!
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To clarify better, does the symmetrization correspond to the frequency symmetry (which determines the equal components, e.g., xxyy = xyxy = xyyx, etc. for the static case?
Or is this about the geometrical symmetry (and possible reorientation of the molecule to have the dipole moment along an axis)?
