Please how to includes the M062X functional in the Gaussian 09 ?

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Kerkour Rachida

Hoaw to the semiempirical D3 correction of Grimme in Gaussian 09?

Sohail Hamid Dar

Dear Kerkour Rachida, the Gaussian 09 program includes hybrid meta exchange-correlation functionals known as M06 and M06-2X. The keyword is # M062X/Basis set integral=ultrafine for a close shell system and A "broken-symmetry" guess for an open shell system.

Sunwoo Kang

Grimme's dispersion correction D3 can be specified as keyword empiricaldispersion=GD3 in route section.

For example, M062X/6-31G* scf gfinput gfprint opt freq=noraman empiricaldisperison=GD3

Hope this help

Kvs Mani Chandrika

Kerkour Rachida You could write your input using the following keywords:

# opt freq 6-311+g(d,p) geom=connectivity m062x scf=maxcycle=1000