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

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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.

Original language	English
Pages (from-to)	443-446
Number of pages	4
Journal	Chemical Physics Letters
Volume	91
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(82)83087-X
State	Published - 1 Oct 1982
Externally published	Yes

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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.",

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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

Abstract

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