On the efficiency of different EHF wavefunctions

M. M. Mestechkin; A. G. Gershikov; G. E. Whyman

doi:10.1016/0009-2614(82)83087-X

On the efficiency of different EHF wavefunctions

M. M. Mestechkin
, A. G. Gershikov
, G. E. Whyman

פרסום מחקרי: פרסום בכתב עת › מאמר › ביקורת עמיתים

11 ציטוטים ‏(Scopus)

תקציר

A new computational scheme for the spin-extended Hartree-Fock (EHF) equations is shown to be suitable for large Π-electron systems. It is demostrated that the triplet EHF wavefunction with equal numbers of orbitals of different spins gives a much larger energy decrease than that with the maximum total-spin projection value.

שפה מקורית	אנגלית
עמודים (מ-עד)	443-446
מספר עמודים	4
כתב עת	Chemical Physics Letters
כרך	91
מספר גיליון	6
מזהי עצם דיגיטלי (DOIs)	https://doi.org/10.1016/0009-2614(82)83087-X
סטטוס פרסום	פורסם - 1 אוק׳ 1982
פורסם באופן חיצוני	כן

גישה למסמך

10.1016/0009-2614(82)83087-X

קבצים וקישורים אחרים

Link to publication in Scopus

פורמט ציטוט ביבליוגרפי

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abstract = "A new computational scheme for the spin-extended Hartree-Fock (EHF) equations is shown to be suitable for large Π-electron systems. It is demostrated that the triplet EHF wavefunction with equal numbers of orbitals of different spins gives a much larger energy decrease than that with the maximum total-spin projection value.",

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year = "1982",

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AU - Whyman, G. E.

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N2 - A new computational scheme for the spin-extended Hartree-Fock (EHF) equations is shown to be suitable for large Π-electron systems. It is demostrated that the triplet EHF wavefunction with equal numbers of orbitals of different spins gives a much larger energy decrease than that with the maximum total-spin projection value.

AB - A new computational scheme for the spin-extended Hartree-Fock (EHF) equations is shown to be suitable for large Π-electron systems. It is demostrated that the triplet EHF wavefunction with equal numbers of orbitals of different spins gives a much larger energy decrease than that with the maximum total-spin projection value.

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On the efficiency of different EHF wavefunctions

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