DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS

被引：94

作者：

AHLRICHS, R

DRIESSLER, F

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM,KAISER STR 12,D-7500 KARLSRUHE,FED REP GER

[2] RUHR UNIV BOCHUM,LEHRSTUHL THEORET CHEM,BOCHUM,FED REP GER

来源：

THEORETICA CHIMICA ACTA | 1975年 / 36卷 / 04期

关键词：

D O I：

10.1007/BF00549691

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：

引用

页码：275 / 287

页数：13

共 25 条

[11] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .3. A STUDY OF VALENCE SHELL INTRAPAIR AND INTERPAIR CORRELATION ENERGY OF SOME FIRST ROW HYDRIDES [J].

JUNGEN, M ;

AHLRICHS, R .

THEORETICA CHIMICA ACTA, 1970, 17 (05) :339-&

[12] IMPROVED THEORETICAL GROUND-STATE ENERGY OF HYDROGEN MOLECULE [J].

KOLOS, W ;

WOLNIEWICZ, L .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (01) :404-+

[13]

KOLOS W, 1965, J CHEM PHYS, V43, P2499

[14] NATURAL ORBITALS IN THE QUANTUM THEORY OF 2-ELECTRON SYSTEMS [J].

LOWDIN, PO ;

SHULL, H .

PHYSICAL REVIEW, 1956, 101 (06) :1730-1739

[15] PNO-CI STUDIES OF ELECTRON CORRELATION EFFECTS .1. CONFIGURATION EXPANSION BY MEANS OF NONORTHOGONAL ORBITALS, AND APPLICATION TO GROUND-STATE AND IONIZED STATES OF METHANE [J].

MEYER, W .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (03) :1017-1035

[16]

Nesbet R. K., 1969, ADV CHEM PHYS, V14, P1

[17] DIRECT DETERMINATION OF PSEUDONATURAL ORBITALS [J].

PALTING, P .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, 7 (04) :717-723

[18] GROUND STATE OF 2-ELECTRON ATOMS [J].

PEKERIS, CL .

PHYSICAL REVIEW, 1958, 112 (05) :1649-1658

[19] ON CALCULATIONS OF REAL WAVE FUNCTIONS IN NATURAL FORM FOR 2-ELECTRON SYSTEMS [J].

REID, CE ;

OHRN, Y .

REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :445-+

[20] NATURAL ORBITALS FOR HYDROGEN-MOLECULE EXCITED STATES [J].

ROTHENBERG, S ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (07) :2560-+

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