Dipole moments in excited state DFT calculations
A comparison is made between dipole moments calculated with and without the relaxation terms in the one-particle density matrix in excited state DFT calculations. It is concluded that there is a significant difference, and that results which do not include relaxation effects should not be used.
|Collections||ANU Research Publications|
|Source:||Chemical Physics Letters|
|01_Amos_Dipole_moments_in_excited_2002.pdf||73.73 kB||Adobe PDF||Request a copy|