Title of article :
Dipole moments in excited state DFT calculations
Author/Authors :
Amos، نويسنده , , Roger D، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2002
Abstract :
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.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters