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#1 2021-03-02 11:36:24
- Leo
- Member
- Registered: 2018-11-20
- Posts: 15
XMS-CASPT2 properties
Dear Molcas Users,
I am using the following input to require the printout of wavefunction properties (I am particularly interested in atomic charges).
I was wondering, however, if such properties correspond to the 1st order wavefunction, since no specific information is given in the output file.
&CASPT2
maxiter = 300
xmul = 3 1 2 3
imag = 0.2
ipea = 0.0
propertiesThanks in advance.
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#2 2021-03-05 13:57:19
- stefabat
- Member
- Registered: 2019-12-02
- Posts: 12
Re: XMS-CASPT2 properties
Hi,
as of now the properties are only computed for state-specific CASPT2. This means that in combination with XMS-CASPT2 (or XDW- and RMS-CASPT2 for that matter), the properties refer to rotated CASSCF states and thus they have little physical meaning.
That said, they do correspond to the 1st order wave function, albeit the state-specific one.
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