MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

Hans Jørgen Hans; Hans Agren

doi:10.1016/0009-2614(84)80163-3

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

Hans Jørgen Hans^*
, Hans Agren

^*Corresponding author for this work

Aarhus University
Uppsala University

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

93 Scopus citations

Abstract

The potential of a direct, restricted step, second order MC SCF computer program is illustrated with a large configuration space calculation containing 24156 configuration state functions on the ³B₁ state of methylene.

Original language	English
Pages (from-to)	140-144
Number of pages	5
Journal	Chemical Physics Letters
Volume	110
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(84)80163-3
State	Published - 21 Sep 1984
Externally published	Yes

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title = "MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method",

abstract = "The potential of a direct, restricted step, second order MC SCF computer program is illustrated with a large configuration space calculation containing 24156 configuration state functions on the 3B1 state of methylene.",

author = "Hans, \{Hans J{\o}rgen\} and Hans Agren",

year = "1984",

month = sep,

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doi = "10.1016/0009-2614(84)80163-3",

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AU - Hans, Hans Jørgen

AU - Agren, Hans

PY - 1984/9/21

Y1 - 1984/9/21

N2 - The potential of a direct, restricted step, second order MC SCF computer program is illustrated with a large configuration space calculation containing 24156 configuration state functions on the 3B1 state of methylene.

AB - The potential of a direct, restricted step, second order MC SCF computer program is illustrated with a large configuration space calculation containing 24156 configuration state functions on the 3B1 state of methylene.

UR - https://www.scopus.com/pages/publications/48549111905

U2 - 10.1016/0009-2614(84)80163-3

DO - 10.1016/0009-2614(84)80163-3

M3 - 文章

AN - SCOPUS:48549111905

SN - 0009-2614

VL - 110

SP - 140

EP - 144

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

Abstract

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