COMPARISON BETWEEN SPIN RESTRICTED AND UNRESTRICTED POST-HARTREE-FOCK CALCULATIONS OF EFFECTIVE EXCHANGE INTEGRALS IN ISING AND HEISENBERG MODELS

被引：74

作者：

YAMAGUCHI, K

OKUMURA, M

MORI, W

MAKI, J

TAKADA, K

NORO, T

TANAKA, K

机构：

[1] HOKKAIDO UNIV, FAC SCI, DEPT CHEM, SAPPORO, HOKKAIDO 060, JAPAN

[2] UNIV ELECTROCOMMUN, DIV NAT SCI, CHOFU, TOKYO 182, JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 210卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(93)89124-Z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Spin-restricted and unrestricted post-Hartree-Fock calculations were carried out for clusters of triplet methylene and nitroxide radicals. The UHF-based methods such as UMP and QCISD followed by approximate spin projection provide reasonable energy differences between the high- and low-spin states of these species. They are close to the corresponding values from spin-restricted multi-reference (MR) approaches such as CASSCF and second-order (SO) Cl. Implications of SOCI and MRSDCI results are discussed in relation to the size inconsistency errors involved in ab initio calculations of weak interaction energies, such as the effective exchange integrals in Ising and Heisenberg models.

引用

页码：201 / 210

页数：10

共 16 条

[1] SIMULATION OF THE EXCHANGE POTENTIAL IN UNRESTRICTED AND RESTRICTED HARTREE-FOCK CALCULATIONS STUDIED ON ATOMS
WIMMER, E
[J]. THEORETICA CHIMICA ACTA, 1979, 51 (04): : 339 - 348
[2] A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment
Nguyen, DT
Scheiner, AC
Andzelm, JW
Sirois, S
Salahub, DR
Hagler, AT
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (13) : 1609 - 1631
[3] TRIAZENE PROTON AFFINITIES - A COMPARISON BETWEEN DENSITY-FUNCTIONAL, HARTREE-FOCK AND POST-HARTREE-FOCK METHODS
SCHMIEDEKAMP, AM
TOPOL, I
BURT, S
RAZAFINJANAHARY, H
CHERMETTE, H
PFALTZGRAFF, T
MICHEJDA, C
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 52 - COMP
[4] TRIAZENE PROTON AFFINITIES - A COMPARISON BETWEEN DENSITY-FUNCTIONAL, HARTREE-FOCK, AND POST-HARTREE-FOCK METHODS
SCHMIEDEKAMP, AM
TOPOL, IA
BURT, SK
RAZAFINJANAHARY, H
CHERMETTE, H
PFALTZGRAFF, T
MICHEJDA, CJ
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (08) : 875 - 892
[5] Structures, energetics and vibrational frequencies of zeolitic catalysts: A comparison between density functional and post-Hartree-Fock approaches
Limtrakul, J
Tantanak, D
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 358 : 179 - 193
[6] COMPARISON BETWEEN HARTREE-FOCK AND THOMAS-FERMI CALCULATIONS USING EFFECTIVE INTERACTIONS
LOMBARD, RJ
[J]. PHYSICS LETTERS B, 1970, B 32 (08) : 652 - &
[7] Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg-C bond
Barone, V
Bencini, A
Totti, F
Uytterhoeven, MG
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 61 (03) : 361 - 367
[8] Density functional and post-Hartree-Fock studies on effective exchange interaction of d-π-d conjugated systems involving m-phenylene-type bridge
Takano, Y
Onishi, T
Kitagawa, Y
Soda, T
Yoshioka, Y
Yamaguchi, K
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 80 (4-5) : 681 - 691
[9] MOLECULAR-STRUCTURE AND VIBRATIONAL IR-SPECTRUM OF KETENE - COMPARISON OF CONVENTIONAL AB-INITIO POST-HARTREE-FOCK AND DENSITY-FUNCTIONAL THEORY CALCULATIONS
KWIATKOWSKI, JS
LESZCZYNSKI, J
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 342 : 43 - 49
[10] First Principle Calculations of Effective Exchange Integrals:Comparison between SR (BS) and MR Computational Results
Yamaguchi, Kizashi
Nishihara, Satomichi
Saito, Toni
Yamanaka, Shusuke
Kitagawa, Yasutaka
Kawakami, Takashi
Yamada, Satoru
Isobe, Hiroshi
Okumura, Mitsutaka
[J]. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), 2015, 1642 : 15 - 29

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