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Date: Mon, 28 Aug 2006 07:00:01 +0200
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Forum: ADF and ADF-GUI discussions

Topic: Excitation of Singlet Excited State

Link	Post Time	Author	Message Excerpt
306	27 Aug 2006, 07:08 PM CEST	Dessito	Hi I-m Triying to make an Excitation S-T from the Singlet Excited State... So i have a question and a problem QUESTION Its possible to do that ... The Excitation of and Excited State? PROBLEM I cant get the singlet excited state, i always obtain a triplet excited state... may be you can give me a very simple example like a 4 atoms molecule... Thanks DESS

Topic: The more Shortest HOMO-LUMO GAP

Link	Post Time	Author	Message Excerpt
307	27 Aug 2006, 07:08 PM CEST	Dessito	Hi Im doing a calculation of an organometallic molecule that have a extremely shortest HOMO-LUMO GAP of 0.002 eV.... this gap is obtained from the SCF Cycle..... This molecule dont want to Converge... even with a convergence of 1e-4.... i have to use the aufbau and freeze keys for occupation, to obtain an aufbau solution.... because when i dont use those keys, the occupations are wrong..... could you help me to make converge it???? can i use some other key for occupations???? Tnx Dess

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Received on 2006-08-28 07:00:02