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Date: Tue, 20 Jun 2006 07:00:01 +0200
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Forum: ADF and ADF-GUI discussions

Topic: excited state energy

Link	Post Time	Author	Message Excerpt
205	19 Jun 2006, 02:06 PM CEST	Baerends	It is indeed perfectly viable to calculate a ground state potential energy curve along some deformation coordinate with a GGA, e.g. BP86, and then obtain the excited state potential energy surface by adding at each point the excitation energies obtained with the most accurate excitation energy calculation, e.g. with SAOP. This is exactly what has been done in a study of vibronic coupling in the case of an avoided crossing in the excited state surfaces of N2, see J. Neugebauer, E.J. Baerends Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2 J. Chem. Phys. 121 (2004) 6155-6166 Another example is vibronic coupling in the excited states of permanganate, see J. Neugebauer, E.J. Baerends, M. Nooijen Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations. J. Phys. Chem. A 109 (2005) 1168-1179

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Received on 2006-06-20 07:00:01