some questions about calculation of MPSH

[fan0221]

Dear all,

I wonder how does the Molecular Projected Self-Consistent Hamiltonian(MPSH) in ATK 11.2 is calculated.
I have read the whole manual, and don't find it.

Any advice is welcome.

Best.

[nori]

You can calculate MPSH eigenstates and spectrum by using Eigenstate() and MolecularEnergySpectrum() respectively.

http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.eigenstate.html
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.molecularenergyspectrum.html

[hejun8035]

Thanks！