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The octopus project is aimed at describing the electron-ion dynamics in finite and extended systems under the influence of time-dependent electromagnetic fields. The program can be freely downloaded from it http://www.tddft.org/programs/octopus. For details, see: Marques, M. A. L.; Castro, A.; Bertsch, G. F.; Rubio, A. Comput. Phys. Commun. 2000, 151, 60-78.
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39
-
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24644495939
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note
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γ angle is 126.7°, DH1 is 0.1°, and DH2 is -0.3°.
-
-
-
-
40
-
-
24644453298
-
-
note
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β-Cγ, (ii) very small DH1 angles, and (iii) DH2 values that denote an important breakdown of the coplanarity of the two rings in the chromopeptide: -15.6° (SCC-DFTB/MM), -11.4(B3LYP/6-31G*).
-
-
-
-
41
-
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24644522573
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-
note
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TS(90,ω) is given in terms of the absorption cross-section of the cis and TS conformations.
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