Hi communitors
I am wondering that how to remove imaginary frequency in results of dmol3 calculations??
For example, the imiginary frequencies can be removed using opt=calcall in gaussian package.
I know one way that i changed the geometry of certain molecule with direction of displacement vector.
But i want to know easy way to remove negative freqeuncy in dmol3 as like opt=calcall in gausian package.
I really need you guys comments
Thank you
Best regard
Sunwoo Kang