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

Research output: Contribution to journalJournal articleResearchpeer-review

Original languageEnglish
JournalTheoretical Chemistry Accounts
Volume32
Issue number3
Pages (from-to)203-216
ISSN1432-881X
Publication statusPublished - 1974
Externally publishedYes

Cite this

@article{71958ec7602a499484d8d2617f56cb17,
title = "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",
author = "Downing, {John W.} and Josef Michl and Poul J{\o}rgensen and Thulstrup, {Erik W.}",
year = "1974",
language = "English",
volume = "32",
pages = "203--216",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Physica-Verlag",
number = "3",

}

TY - JOUR

T1 - Selection of configurations for SCF-CI (configuration interaction) calculations of spectral properties and comparison with time-dependent Hartree-Fock calculations.

T2 - I. Convergence to CCI (complete CI) results in PPP (Pariser-Parr-Pople) calculations on So.far.Sx transitions in 6π-electron systems

AU - Downing, John W.

AU - Michl, Josef

AU - Jørgensen, Poul

AU - Thulstrup, Erik W.

PY - 1974

Y1 - 1974

M3 - Journal article

VL - 32

SP - 203

EP - 216

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 3

ER -