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• W2007468034 abstract "Using electron-correlated wavefunction approaches and several pure and hybrid density functionals combined with three atomic basis sets, we have optimized the ground-state geometry of increasingly long polymethineimine oligomers presenting all-trans and gliding-plane symmetries. It turns out that MP2 bond length alternations (BLA) are in good agreement with higher-order electron-correlated wavefunction approaches, whereas, for both conformers, large qualitative and quantitative discrepancies between MP2 and DFT geometries have been found. Indeed, all the selected GGA, meta-GGA and hybrid functionals tend to overestimate bond length equalization in extended polymethineimine structures. On the other hand, self-interaction corrections included in the ADSIC framework provide, in this particular case, a more efficient approach to predict the BLA for medium-size oligomers." @default.
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• W2007468034 date "2007-01-01" @default.
• W2007468034 modified "2023-09-25" @default.
• W2007468034 title "Comparison of theoretical approaches for computing the bond length alternation of polymethineimine" @default.
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• W2007468034 doi "https://doi.org/10.1016/j.chemphys.2006.11.026" @default.
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