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

نتاج البحث: نشر في مجلة › مقالة › مراجعة النظراء

11 اقتباسات (Scopus)

ملخص

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.

اللغة الأصلية	الإنجليزيّة
الصفحات (من إلى)	443-446
عدد الصفحات	4
دورية	Chemical Physics Letters
مستوى الصوت	91
رقم الإصدار	6
المعرِّفات الرقمية للأشياء	https://doi.org/10.1016/0009-2614(82)83087-X
حالة النشر	نُشِر - 1 أكتوبر 1982
منشور خارجيًا	نعم

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10.1016/0009-2614(82)83087-X

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قم بذكر هذا

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title = "On the efficiency of different EHF wavefunctions",

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.",

author = "Mestechkin, {M. M.} and Gershikov, {A. G.} and Whyman, {G. E.}",

year = "1982",

month = oct,

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doi = "10.1016/0009-2614(82)83087-X",

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T1 - On the efficiency of different EHF wavefunctions

AU - Mestechkin, M. M.

AU - Gershikov, A. G.

AU - Whyman, G. E.

PY - 1982/10/1

Y1 - 1982/10/1

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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U2 - 10.1016/0009-2614(82)83087-X

DO - 10.1016/0009-2614(82)83087-X

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AN - SCOPUS:49049143694

SN - 0009-2614

VL - 91

SP - 443

EP - 446

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

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On the efficiency of different EHF wavefunctions

ملخص

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الملفات والروابط الأخرى

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