7

This looks like it has been addressed on the CCL previously. To summarize and add details for your case, Gaussian can directly calculate the excited state dipole, but you need to add the keyword Density=current to get it to use the density from the excited rather than the ground state. The excited dipole should then be under a header like this: **************...


7

There's actually more than one way to calculate the dipole moment, and you can check whether or not the numbers you're obtaining from td=(singlets,nstates=5,root=1) are making sense by comparing your result to what you'd get with a more "manual" approach in which you can see exactly what's going on. The simplest formula is simply the expectation ...


4

Moller-Plesset (MPn) Moller-Plesset perturbation theory combines the Rayleigh-Schrodinger style of perturbation expansion with a particular partitioning of the molecular Hamiltonian in order to compute the correlation energy (and/or perturbed wavefunctions). We express the Hamiltonian $H$ as an unperturbed part $H_0$ and a perturbation $V$. For the ...


Only top voted, non community-wiki answers of a minimum length are eligible