APPLICATIONS OF A SIMPLE MOLECULAR WAVEFUNCTION .11. EXTENSION OF FSGO METHOD TO OPEN-SHELL TREATMENTS

被引：9

作者：

PAKIARI, AH ^{[1
]}

LINNETT, JW ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT PHYS CHEM,CAMBRIDGE CB2 1EP,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1976年 / 72卷

关键词：

D O I：

10.1039/f29767200641

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：641 / 645

页数：5

共 40 条

[31] The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules
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[32] MOLECULAR APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY FOR ENERGY DIFFERENCE CALCULATIONS - IONIZATION AND AUGER-SPECTRA OF F2
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MUKHOPADHYAY, SK
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CHEMICAL PHYSICS LETTERS, 1986, 125 (03) : 213 - 217
[33] The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules
Della Sala, Fabio
THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117 (5-6) : 981 - 989
[34] Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: II. Applications to Open-Shell Self-Consistent Field Theory
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FRONTIERS IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, 2008, 18 : 451 - +
[35] CORRELATION PROBLEMS IN ATOMIC AND MOLECULAR-SYSTEMS .7. APPLICATION OF THE OPEN-SHELL COUPLED-CLUSTER APPROACH TO SIMPLE PI-ELECTRON MODEL SYSTEMS
SAUTE, M
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 15 (05) : 463 - 479
[36] GENERALIZATION OF THE DIRECT CONFIGURATION INTERACTION METHOD TO THE HARTREE-FOCK INTERACTING SPACE FOR DOUBLETS, QUARTETS, AND OPEN-SHELL SINGLETS - APPLICATIONS TO NO2 AND NO2-
HANDY, NC
GODDARD, JD
SCHAEFER, HF
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (01): : 426 - 435
[37] ANALYTIC 2ND DERIVATIVES IN RESTRICTED HARTREE-FOCK THEORY - A METHOD FOR HIGH-SPIN OPEN-SHELL MOLECULAR WAVE-FUNCTIONS
SAXE, P
YAMAGUCHI, Y
SCHAEFER, HF
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11): : 5647 - 5654
[38] Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems
Kishi, Ryohei
Nakano, Masayoshi
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (15): : 3565 - 3575
[39] CLOSED SHELL AND OPEN-SHELL MOLECULES .11. NITROXIDE RADICAL INDUCED NUCLEAR MAGNETIC-RESONANCE CONTACT SHIFT STUDIES - POTENTIAL UTILITY OF SPECIFIC DOWNFIELD H-1 CONTACT SHIFTS INDUCED BY HYDROGEN-BONDING WITH DI-TERT-BUTYL NITROXIDE RADICAL
MORISHIMA, I
ISHIHARA, K
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (10) : 2749 - 2756
[40] APPLICATIONS OF A NON-PERTURBATIVE MANY-BODY FORMALISM TO GENERAL OPEN-SHELL ATOMIC AND MOLECULAR PROBLEMS - CALCULATION OF GROUND AND LOWEST PI-PISTAR SINGLET AND TRIPLET ENERGIES AND 1ST IONIZATION-POTENTIAL OF TRANS-BUTADIENE
MUKHERJEE, D
MOITRA, RK
MUKHOPADHYAY, A
MOLECULAR PHYSICS, 1977, 33 (04) : 955 - 969

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