METHOD OF BASIS-SET CONSTRUCTION IN AB-INITIO CALCULATIONS OF MOLECULAR MAGNETIC-PROPERTIES

被引：1
|
作者：
ROSSIKHIN, VV
VORONKOV, EO
KUZMENKO, VV
机构：
[1] Department of Physics, State Technical University of Transport, 2 Acad. Lazaryan St.
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 1995年 / 145卷 / 1-2期
关键词：
D O I：
10.1016/0304-8853(95)00521-8
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A physically justified method of construction of basis sets of the Slater- and Gauss-type functions for calculations of the molecular magnetic susceptibilities (chi) and NMR shielding constants (sigma) is suggested. It is based upon the inclusion of those response functions into the basis set, which were generated from the initial basis set functions by the electron angular momentum operator. The chi and sigma test calculations have been carried out for the ten-electron hydride molecules within the coupled scheme of the Hartree-Fock perturbation theory.
引用
收藏
页码：192 / 194
页数：3
相关论文
共 50 条
  • [41] BASIS SET DEPENDENCE OF AB-INITIO GEOMETRY PREDICTIONS FOR AB4 MOLECULES
    UNGEMACH, SR
    SCHAEFER, HF
    CHEMICAL PHYSICS LETTERS, 1976, 38 (03) : 407 - 409
  • [42] AB-INITIO MOLECULAR-DYNAMICS WITH AN ORTHONORMALIZED MIXED BASIS
    KISHI, T
    ITOH, S
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, 7 (31) : 6197 - 6209
  • [43] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    Kresse, G
    Furthmuller, J
    COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
  • [44] AB-INITIO SCF CALCULATIONS BY A GENERALIZED COUPLING OPERATOR METHOD
    ISHIKAWA, Y
    CHEMICAL PHYSICS LETTERS, 1976, 37 (03) : 597 - 601
  • [45] NIR optical properties of SWCNTs based on ab-initio calculations and the transfer matrix method
    Saeeda, Ahmed
    Sabry, Yasser M.
    Shawkey, Heba A.
    Khalil, Diaa
    PHYSICS AND SIMULATION OF OPTOELECTRONIC DEVICES XXVIII, 2020, 11274
  • [46] AN EXTENDED BASIS-SET AB-INITIO STUDY OF LI+ (H2O)N, N=1-6
    FELLER, D
    GLENDENING, ED
    KENDALL, RA
    PETERSON, KA
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (07): : 4981 - 4997
  • [47] Ab-initio calculations of the electronic structure and properties of titanium carbosulfide
    Ramalingam, B
    McHenry, ME
    Garrison, WM
    MacLaren, JM
    MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 1996, 408 : 563 - 566
  • [48] Ab-initio calculations of kinetic properties in ZrC and TiC carbides
    Razumovskiy, Vsevolod I.
    Korzhavyi, Pavel A.
    Ruban, Andrei V.
    SOLID-SOLID PHASE TRANSFORMATIONS IN INORGANIC MATERIALS, PTS 1-2, 2011, 172-174 : 990 - 995
  • [49] Ab-Initio Calculations of Structural, Electronic, and Dielectric Properties of ZnO
    Berrezoug, H. I.
    Merad, A. E.
    Zerga, A.
    Hassoun, Z. Sari
    2014 NORTH AFRICAN WORKSHOP ON DIELECTRIC MATERIALS FOR PHOTOVOLTAIC SYSTEMS (NAWDMPV), 2014,
  • [50] EXTENDED BASIS-SET CALCULATIONS OF THE INTERACTION ENERGY AND PROPERTIES OF THE AMMONIA DIMER
    CYBULSKI, SM
    CHEMICAL PHYSICS LETTERS, 1994, 228 (4-5) : 451 - 457
12345