TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: ylniu on April 19, 2010, 05:32:51 AM
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Dear all,
Egrad calculation failed in optimization of excited state structure. I used eiger command to get the MO energies:
81. 81 a -0.152002 H = -4.136 eV
80. 80 a 2.000 -0.171806 H = -4.675 eV
I found that the HOMO LUMO gap is too small, like a conical intersection.
I think that there is a parameter set in turbomole, Egrad will stop when the HOMO LUMO gap is lower than the parameter.
My question: Is there any key word to change the parameter, so that egrad can run normally with such small HOMO LUMO gap?
Thanks!
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Hi,
there is no parameter, that checks the HOMO-LUMO gap.
Cheers,
Arnim