Author Topic: hyperpolarizability  (Read 6186 times)


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« on: July 24, 2008, 10:31:29 AM »
Hi all,

I wonder if it's possible to obtain finite fields static hyperpolarizability (beta) for the ground state at SCF/DFT level. The word 'hyperpolarizability' is encountered once in DOK.pdf file (TM 5.10), p. 81 section 2.4.4 for the 'geofield' option of $fldopt key, suggesting that a finite field calculation via d2E/dField is coded in TM. Moreover the $electrostatic filed key allows users to enter an external field. I used dscf, escf and egrad, with those aforementioned keys, but never happened, so I think I'm missing something.

What have I to do (if possible) to obtain beta ?

Thanks in advance for your help.