To increase multi energy

[ajay kumar]

Dear all

I am doing electronic structure calculations for CF2CL2 molecule using multi. For the symmetric modes the potential energy surfaces are smooth, however for asymmetric modes there is a kink at equilibrium point. What keyword can be used in multi's directive to avoid this kink ? is there any alternative way to increase the energy of the equilibrium point.

Thanking in advance

Yours Sincerely

   Ajay  

[peterso...@gmail.com]

Hi Ajay,

 

For calculations like this you should run all points in the same, lower, point group. You might also try turning off extra symmetries with the noextra directive.

 

Regards,  -Kirk

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