NASA NTRS · 19880062645
Full configuration-interaction benchmark calculations for AlH
Abstract
Full CI and CASSCF/SOCI theoretical computations are presented for the X 1Sigma(+), A 1Pi, and C 1Sigma(+) states of AlH. The aim is to establish benchmark data to calibrate methods which describe valence-Rydberg transitions in other molecules. The results are presented in extensive tables and graphs and compared with published theoretical and experimental values, and the conditions under which CASSCF/SOCI calculations accurately reproduce the FCI results are defined.
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Bauschlicher, Charles W., Jr., Langhoff, Stephen R.. 1988-08-15. Full configuration-interaction benchmark calculations for AlH. https://ntrs.nasa.gov/citations/19880062645
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