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

收藏

页码：275 / 287

页数：13

相关论文

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
JUNGEN, M
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1970, 17 (05): : 339 - &
[12] IMPROVED THEORETICAL GROUND-STATE ENERGY OF HYDROGEN MOLECULE
KOLOS, W
WOLNIEWICZ, L
[J]. 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
LOWDIN, PO
SHULL, H
[J]. 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
MEYER, W
[J]. 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
PALTING, P
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, 7 (04) : 717 - 723
[18] GROUND STATE OF 2-ELECTRON ATOMS
PEKERIS, CL
[J]. PHYSICAL REVIEW, 1958, 112 (05): : 1649 - 1658
[19] ON CALCULATIONS OF REAL WAVE FUNCTIONS IN NATURAL FORM FOR 2-ELECTRON SYSTEMS
REID, CE
OHRN, Y
[J]. REVIEWS OF MODERN PHYSICS, 1963, 35 (03) : 445 - +
[20] NATURAL ORBITALS FOR HYDROGEN-MOLECULE EXCITED STATES
ROTHENBERG, S
DAVIDSON, ER
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (07) : 2560 - +