We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t
✦ LIBER ✦
A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method †
✍ Scribed by Yoshida, Hiroshi; Takeda, Kumi; Okamura, Junko; Ehara, Akito; Matsuura, Hiroatsu
- Book ID
- 121083918
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 64 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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Ddfractmn data on Baize analyzed by a new approach, mdlcate an anhz.rmomc otentlal wth il barrier of 71(12) cm-\* at a hnear geometry The structural and vlbratlonal parameters were found to be &No) = 3 150(7)A,~&k~I= 148.0(9)a, .f, = 0 69 (8) mdyn/A, &, = 0 14(6) mdyn/A, k~ = -0 0075(15) mdyn/A, kg