Search Results (Searched for: dynamic)

  • SteveCoyMR
25 Oct 2023 02:58
Replied by SteveCoyMR on topic correlated wavefunction
Natural orbitals is one solution. I'm not sure if that particular form is necessary.
One application is the evaluation of integrals of coordinate products of a particular order. These yield terms in the "primitive" or "traced" multipole expansion, which then can be turned into the traceless multipoles. These are useful for characterizing and distinguishing nearly iso-energetic electronic excited states, and for comparison with experimental results.
(background (Zangwill, Modern Electrodynamics)
(Sonia Coriani, 10.1063/1.1562198)
Two examples:
Orca CCSD(T) natural orbitals to molden fed to multiwfn can reproduce the multipoles from cfour exactly, and can give the hexadecapole moment that I want to distinguish two rydberg effective potentials.
The same can be done with cfour, but only if the fix I put in that forum is used, and only if g iar the highest functions.
The MRCC scf molden files are really excellent, They are spherical and well-formed through H functions.
Steve
Displaying 1 - 1 out of 1 results.
Time to create page: 0.035 seconds
Powered by Kunena Forum