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#1 2017-10-27 01:07:09
- jzapatarivera
- Member
- Registered: 2017-10-26
- Posts: 5
Spin density for MS-CASPT2
Dear Ignacio,
is possible to obtain the spin density of each state from a multi-state CASPT2 calculation? I mean, based in the naturals orbitals resulting from the diagonalization of the linear combinations of the original CASSCF wavefunctions? It is seem that these wavefunction are saved in the .JobMix file, however, I am not sure if these orbitals are .Pt2Orb.n, isn't it?
Furthermore, it is seem that the keyword PROPerties in the &CASPT2 program can give the mentioned spin density value per center (I am not sure, I have not proved yet), but how can it be plotted?
Thank you so much in advance,
J.
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