CCL: Question on TDDFT calculation from G98
- From: "Deng, Jun" <jdeng*|*ppg.com>
- Subject: CCL: Question on TDDFT calculation from G98
- Date: Fri, 10 Feb 2006 09:53:24 -0500
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