Selection of configurations for SCF-CI (configuration interaction) calculations of spectral properties and comparison with time-dependent Hartree-Fock calculations. I. Convergence to CCI (complete CI) results in PPP (Pariser-Parr-Pople) calculations on So.far.Sx transitions in 6π-electron systems

John W. Downing, Josef Michl, Poul Jørgensen, Erik W. Thulstrup

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

OriginalsprogEngelsk
TidsskriftTheoretical Chemistry Accounts
Vol/bind32
Udgave nummer3
Sider (fra-til)203-216
ISSN1432-881X
StatusUdgivet - 1974
Udgivet eksterntJa

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