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- W1983256523 abstract "Abstract Calculations of the potential curves of the ground ( X Σ g + 1 ) and lowest two excited ( B Δ g 1 and B Σ g + ′ 1 ) electronic states of C2 were performed using a new third-order generalized Van Vleck multireference perturbation theory (GVVPT3), along with the GVVPT2 method and the CASSCF and MRCISD approaches, using the same 6-31G* basis set used in the Abrams and Sherrill full-CI study. Calculations in the range of 1.0–3.0 A, which spans the equilibrium bond length and the crossing point of the ( X Σ g + 1 ) and B1Δg curves, demonstrate that the deviations of the GVVPT3 curves from the full-CI curves for all states are comparable to MRCISD. GVVPT2 provides significant improvement relative to CASSCF, which already is much improved over even high-order single reference methods. Predictions of the challenging crossing point between the ( X Σ g + 1 ) and B1Δg curves, in the vicinity of the B Σ g + ′ 1 avoided crossing with the ground state, is predicted to milliangstrom accuracy by MRCISD and GVVPT3, while GVVPT2 and CASSCF show deviations of about 0.07 A." @default.
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- W1983256523 date "2006-10-01" @default.
- W1983256523 modified "2023-09-26" @default.
- W1983256523 title "Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C2" @default.
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- W1983256523 doi "https://doi.org/10.1016/j.theochem.2006.01.036" @default.
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