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

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 journal › Journal article › Research › peer-review

Original language	English
Journal	Theoretical Chemistry Accounts
Volume	32
Issue number	3
Pages (from-to)	203-216
ISSN	1432-881X
Publication status	Published - 1974
Externally published	Yes

Cite this

Downing, J. W., Michl, J., Jørgensen, P., & Thulstrup, E. W. (1974). 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 . Theoretical Chemistry Accounts, 32(3), 203-216.

Downing, John W. ; Michl, Josef ; Jørgensen, Poul et al. / 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 . In: Theoretical Chemistry Accounts. 1974 ; Vol. 32, No. 3. pp. 203-216.

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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",

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Downing, JW, Michl, J, Jørgensen, P & Thulstrup, EW 1974, '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 ', Theoretical Chemistry Accounts, vol. 32, no. 3, pp. 203-216.

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 . / Downing, John W.; Michl, Josef; Jørgensen, Poul et al.
In: Theoretical Chemistry Accounts, Vol. 32, No. 3, 1974, p. 203-216.

Research output: Contribution to journal › Journal article › Research › peer-review

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

SN - 1432-881X

VL - 32

SP - 203

EP - 216

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 3

ER -

Downing JW, Michl J, Jørgensen P, Thulstrup EW. 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 . Theoretical Chemistry Accounts. 1974;32(3):203-216.