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- W2000367830 abstract "The vertical excited and ionized states of the formamide molecule are calculated in a (double-zeta + diffuse) AO basis ·set using the CIPSI algorithm. The correct ordering of the ionization potential is obtained (despite a 0.6 eV underestimation of the calculated IP's). The calculated vertical excitation energies of the “valence” excited states are good, especially for the 1ππ* excited state (7.6 eV), but several Rydberg states are calculated to lie below this value." @default.
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- W2000367830 date "1978-07-01" @default.
- W2000367830 modified "2023-10-16" @default.
- W2000367830 title "CI (CIPSI) calculations of the vertical ionization and excitation energies of the formamide molecule" @default.
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- W2000367830 doi "https://doi.org/10.1016/0009-2614(78)80438-2" @default.
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