Diabatic Hamiltonian from Local diabatization

[Priyam Kumar De]

Hello all,

I have been doing nonadiabatic simulation for a system using local diabatization scheme. During the dynamics, the diabatic hamiltonian is generated. Is it possible to extract the values of the diabatic Hamiltonian during the dynamics?

Thank you,

Priyam

[Giovanni Granucci]

Dear Priyam,

Using the legacy NX-CS, it is possible to print the diabatic Hamiltonian generated by the local diabatization scheme to the sh.out file by setting LVPRT=2 (or higher). I do not know about NX-NS.

However, keep in mind that the local diabatization scheme, although useful for the time integration of the electronic TDSE, do not represent a proper global diabatization scheme. In fact, the reference states with which the diabatization is performed change at each time step. Consequently, the diabatic Hamiltonian generated depends on the path: two trajectories traversing the same point R, will have in R different diabatic Hamiltonians, in general. 

Best,
Giovanni 

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Giovanni Granucci
Dipartimento di Chimica e Chimica Industriale
Universita` di Pisa
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[Rafael Souza]

Dear Priyam and Giovanni,

It looks to me that in NX-NS, with debug level:

&nxconfig

   lvprt = 5

/

It prints the rotation matrix (U in eq 16 from 10.1063/1.1376633), but not the diabatic Hamiltonian.

I'll add this option for a later version.

Best regards,

Rafael

[Priyam Kumar De]

Dear All,

Thank you for the information. 

Regards,

Priyam