Dipole moment (relaxed), pop (relaxed)

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Tsuneo Hirano

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Jan 2, 2022, 1:17:21 PMJan 2
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Dear Molpro developers,

I am using molpro 2021.3. In the ccsd(t) calculation, how can we
obtain dipole moment for the relaxed wavefunction?

The following is the ccsd(t) part for a linear molecule (C2v
symmetry), but what I got is unrelaxed value of the dipole moment
(i.e., the same value as that for the rhf wavefunction).
{ccsd(t);
core,22,10,10,4;closed,26,12,12,4;
orbit,2110.2;
expec,relax,dm
natorb,2230.2;
dm,2230.2;
wf,108,1,0; ! A1, singlet
}
e_cc=energy
dipo_11=DMZ*TODEBYE
pop;density,2230.2

One more question: From this input cords, we have two natural
orbitals, one for unrelaxed (set 2) and the other relaxed (set 3). I
would like to have Mulliken population for the relaxed natural
orbitals. How we can specify the Mulliken population for the relaxed
natural orbitals?

Any help will be appreciated.

Tsuneo Hirano

************************************************
Tsuneo Hirano
Emeritus Professor of Chemistry, Ochanomizu University

e-mail: hir...@nccsk.com
************************************************

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