Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

被引：130

作者：

Kohout, M

Pernal, K

Wagner, FR

Grin, Y

机构：

[1] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

[2] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2004年 / 112卷 / 5-6期

关键词：

electron localizability indicator; configuration interaction; electron localization function;

D O I：

10.1007/s00214-004-0615-y

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：

The electron localizability indicator (ELI) is based on a functional of the same-spin pair density. It reflects the correlation of the motion of same-spin electrons. In the Hartree-Fock approximation the ELI can be related to the electron localization function (ELF). For correlated wavefunctions the ELI formula differs from the one for the ELF.

引用

页码：453 / 459

页数：7

共 24 条

[1] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS
BECKE, AD
EDGECOMBE, KE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) : 5397 - 5403
[2] The use of parameter ratios to characterize the formal order of chemical bonds
Chesnut, DB
[J]. CHEMICAL PHYSICS, 2001, 271 (1-2) : 9 - 16
[3] INTERPRETATION OF THE FERMI HOLE CURVATURE
DOBSON, JF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (06) : 4328 - 4332
[4] ERMOLAEV AM, 1968, INT J QUANTUM CHEM, V2, P333
[5] Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V01
[6] FULDE P, 1991, ELECT CORRELATION MO
[7] New Calculation of the Energy of Helium in the Ground-State, and the deepest Terms of Ortho-Helium
Hylleraas, Egil A.
[J]. ZEITSCHRIFT FUR PHYSIK, 1929, 54 (5-6): : 347 - 366
[8] SHORT-RANGE CORRELATIONS AND ELECTRON-GAS RESPONSE FUNCTIONS
KIMBALL, JC
[J]. PHYSICAL REVIEW A, 1973, 7 (05): : 1648 - 1652
[9] Kohout M, 1996, INT J QUANTUM CHEM, V60, P875, DOI 10.1002/(SICI)1097-461X(1996)60:4<875::AID-QUA10>3.0.CO
[10] 2-4

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