From owner-chemistry@ccl.net Fri Feb 10 11:49:01 2006 From: "Deng, Jun jdeng]=[ppg.com" To: CCL Subject: CCL: Question on TDDFT calculation from G98 Message-Id: <-30843-060210095331-6662-1lXP93zWATjWcqWbiIZ5WA+*+server.ccl.net> X-Original-From: "Deng, Jun" content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 10 Feb 2006 09:53:24 -0500 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng-*-ppg.com] Dear College: I am puzzled by the coefficient generated from TDDFT calculation. Here are two examples (both of them are triplet excitation of the closed shell system) Output from the First example: ....... Excited State 1: Triplet-?Sym 2.3594 eV 525.49 nm f=0.0000 49 -> 62 0.17572 50 -> 58 0.13132 52 -> 57 0.21082 52 -> 58 -0.24690 53 -> 57 0.60669 54 -> 57 0.18554 56 -> 57 0.39833 56 -> 58 0.12071 ........ Output from the second example: ..... Excited State 1: Triplet-?Sym 2.8110 eV 441.06 nm f=0.0000 150 ->162 -0.11979 151 ->163 0.11359 152 ->162 0.11210 153 ->163 -0.10921 154 ->155 0.59243 154 ->161 -0.20965 ........ If we calculate the sum of the square of the coefficient, the first one gives 0.73 and second one gives 0.45. Generally, I though this number should be less than 0.5 because the excitation for the closed shell only calculates alpha spin and only absolute coefficient larger than 0.1 is listed. How do I explain the result from the first example then?? Thanks for your help!! Jun Deng PPG