[molpro-user] analytical frequency with DKH

Zork Zou zorkzou at yahoo.com.cn
Mon May 30 05:13:55 BST 2011

I found the HF analytical frequency calculation can be combined with DKH without any warnings. But to the best of my knowledge, the analytical second derivative of DKH2 Hamiltonian has never been developed in literature. As for DKHn n=3,4,5,..., even the analytical gradient is not available. 
Are the relativistic contributions calculated numerically? Thanks,

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