NEVPT2 Cubic Response

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Posts: 35
Joined: 10 Jan 2014, 07:05
First name(s): kaushik
Last name(s): hatua
Affiliation: IIEST India
Country: India

NEVPT2 Cubic Response

Post by kaushikhatua » 24 Dec 2015, 03:37

Dear all
Wish you happy Christmas and new year ( in advance).
Actually I like to address dynamical electron correlation effect of cubic response property. I have done some HF, DFT, CCSD and MCSCF response calculation. Since the ground state wavefunction is multiconfigurational in nature MCSCF Cubic response produce some improvement over HF but not close to CCSD. For cubic response .NEVPT2 is not available, I guess. By the way DFT is far away for comparison. So any idea would be very appreciable.

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