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#1 2018-11-23 14:53:58

imardio
Member
Registered: 2018-07-27
Posts: 4

mcpdft on top of HF (single-reference) wavefunction?

Hi everyone,

I'm studying the reaction between a (multireference) bimetallic complex and a single-reference organic molecule.
Since I am computing both separately, I am wondering if I can compute HF scf for the organic molecule and use the resulting orbitals for mcpdft.

Will it work? Does it have sense? Maybe I'll be doing something meaningless, but I'm not sure.
What is your opinion? Any suggestions?

Best regards and many thanks in advance,
Imardio

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#2 2018-11-24 16:12:28

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

Re: mcpdft on top of HF (single-reference) wavefunction?

I guess you could always compute a CASSCF(2,1) density and use it for MCPDFT. I don't think you can use the HF result directly, because the SCF program does not produce a JOBIPH file, which MCPDFT seems to require.

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