QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fan0221 on April 17, 2011, 03:33

Title: some questions about calculation of MPSH
Post by: fan0221 on April 17, 2011, 03:33

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.

Title: Re: some questions about calculation of MPSH
Post by: nori on April 17, 2011, 06:42

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

Title: Re: some questions about calculation of MPSH
Post by: hejun8035 on April 18, 2011, 02:47

Thanks！