The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

William A. Goddard; Thom H. Dunning; William J. Hunt

doi:10.1016/0009-2614(69)80170-3

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

William A. Goddard
, Thom H. Dunning
, William J. Hunt

Arthur Amos Noyes Laboratory of Chemical Physics4 4 Contribution No. 3940. California Insititute of

Research output: Contribution to journal › Article › peer-review

Abstract

We show that past treatments of the off-diagonal Lagrange multipliers or coupling operators in the self-consistent field equations for open-shell systems and in the multi-configuration SCF equations are incomplete. In addition, we obtain the complete variational equations and show how these may be combined into one simple eigenvalue problem which is solved for all orbitals.

Original language	English
Pages (from-to)	231-234
Number of pages	4
Journal	Chemical Physics Letters
Volume	4
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(69)80170-3
Publication status	Published - 15 Nov 1969
Externally published	Yes

Access to Document

10.1016/0009-2614(69)80170-3

Cite this

@article{66acb0ae4c134c1a9497ed759f378f7c,

title = "The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations",

abstract = "We show that past treatments of the off-diagonal Lagrange multipliers or coupling operators in the self-consistent field equations for open-shell systems and in the multi-configuration SCF equations are incomplete. In addition, we obtain the complete variational equations and show how these may be combined into one simple eigenvalue problem which is solved for all orbitals.",

author = "Goddard, \{William A.\} and Dunning, \{Thom H.\} and Hunt, \{William J.\}",

year = "1969",

month = nov,

day = "15",

doi = "10.1016/0009-2614(69)80170-3",

language = "English",

volume = "4",

pages = "231--234",

journal = "Chemical Physics Letters",

issn = "0009-2614",

number = "5",

}

TY - JOUR

T1 - The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

AU - Goddard, William A.

AU - Dunning, Thom H.

AU - Hunt, William J.

PY - 1969/11/15

Y1 - 1969/11/15

N2 - We show that past treatments of the off-diagonal Lagrange multipliers or coupling operators in the self-consistent field equations for open-shell systems and in the multi-configuration SCF equations are incomplete. In addition, we obtain the complete variational equations and show how these may be combined into one simple eigenvalue problem which is solved for all orbitals.

AB - We show that past treatments of the off-diagonal Lagrange multipliers or coupling operators in the self-consistent field equations for open-shell systems and in the multi-configuration SCF equations are incomplete. In addition, we obtain the complete variational equations and show how these may be combined into one simple eigenvalue problem which is solved for all orbitals.

UR - https://www.scopus.com/pages/publications/3342933710

U2 - 10.1016/0009-2614(69)80170-3

DO - 10.1016/0009-2614(69)80170-3

M3 - Article

AN - SCOPUS:3342933710

SN - 0009-2614

VL - 4

SP - 231

EP - 234

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

Abstract

Access to Document

Other files and links

Fingerprint

Cite this