Hello ddX developers,
I am trying to integrate ddX into a host quantum chemistry code to compute non-equilibrium TDDFT/TDHF excitation energies and polarizabilities by explicitly constructing the Casida linear-response equations.
However, to do so, I am currently unsure how to evaluate the quantities appearing in Eq. 33 of your J. Chem. Theory Comput. 2019 There is some relevant information in your WIREs Comput. Mol. Sci. 2021, but the pseudocode there is specific to Psi4, so I am unsure how to translate this into my code. Sadly, most of the examples and routines I have found focus on ground-state calculations.
Could someone provide some mathematical clarification on how these quantities should be evaluated, and point me toward existing routines in the ddX codebase that could be used for this purpose, or to what should be implemented by the "host code" (so, my code ^^) if it is not the case?
Any guidance would be greatly appreciated. Thank you!
Hello ddX developers,
I am trying to integrate
ddXinto a host quantum chemistry code to compute non-equilibrium TDDFT/TDHF excitation energies and polarizabilities by explicitly constructing the Casida linear-response equations.However, to do so, I am currently unsure how to evaluate the quantities appearing in Eq. 33 of your J. Chem. Theory Comput. 2019 There is some relevant information in your WIREs Comput. Mol. Sci. 2021, but the pseudocode there is specific to Psi4, so I am unsure how to translate this into my code. Sadly, most of the examples and routines I have found focus on ground-state calculations.
Could someone provide some mathematical clarification on how these quantities should be evaluated, and point me toward existing routines in the
ddXcodebase that could be used for this purpose, or to what should be implemented by the "host code" (so, my code ^^) if it is not the case?Any guidance would be greatly appreciated. Thank you!