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some questions about calculation of MPSH
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Topic: some questions about calculation of MPSH (Read 4115 times)
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fan0221
Regular QuantumATK user
Posts: 21
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some questions about calculation of MPSH
«
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.
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nori
QuantumATK Guru
Posts: 122
Reputation: 12
Re: some questions about calculation of MPSH
«
Reply #1 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
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hejun8035
Heavy QuantumATK user
Posts: 47
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Re: some questions about calculation of MPSH
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Reply #2 on:
April 18, 2011, 02:47 »
Thanks!
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some questions about calculation of MPSH