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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-09-24 22:17:43
- rdjiij
- Member
- Registered: 2023-03-15
- Posts: 13
Density Matrix from XMS-CASPT2 calculation
Dear developers,
Is it possible to obtain density matrix and/or natural transition orbitals for the perturbatively modified CASSCF wavefunction from an (X/R)MS-CASPT2 calculation?
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#2 2023-09-25 08:06:38
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Density Matrix from XMS-CASPT2 calculation
I think it should be in the caspt2.h5 file, if you add the "Properties" keyword. Note that this is just the DM at CASSCF (i.e. a mix of the input CASSCF states), and not the DM corresponding to the first order perturbed wave functions.
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