THEORY OF SELF-CONSISTENT ELECTRON PAIRS - COMPUTATIONAL METHODS AND PRELIMINARY APPLICATIONS

被引：117

作者：

DYKSTRA, CE

SCHAEFER, HF

MEYER, W

机构：

[1] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,DEPT CHEM,BERKELEY,CA 94720

[3] UNIV MAINZ,INST PHYS CHEM,D-6500 MAINZ,FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1976年 / 65卷 / 07期

关键词：

D O I：

10.1063/1.433418

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：2740 / 2750

页数：11

共 38 条

[1] DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS
AHLRICHS, R
DRIESSLER, F
[J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 275 - 287
[2] AVOIDED INTERSECTION OF POTENTIAL-ENERGY SURFACES - (H+ + H2, H + H+/2) SYSTEM
BAUSCHLI.CW
ONEIL, SV
PRESTON, RK
SCHAEFER, HF
BENDER, CF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (03) : 1286 - 1292
[3] NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE
BENDER, CF
DAVIDSON, ER
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) : 2675 - &
[4] SINGLET-TRIPLET ENERGY SEPARATION, WALSH-MULLIKEN DIAGRAMS, AND SINGLET D-POLARIZATION EFFECTS IN METHYLENE
BENDER, CF
ALLEN, LC
SCHAEFER, HF
FRANCESC.DR
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (20) : 6888 - +
[5] CORRELATION ENERGY OF GROUND STATE OF C
BUNGE, A
BUNGE, CF
[J]. PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 1 (06): : 1599 - +
[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 716 - +
[8] DYKSTRA CE, TO BE PUBLISHED
[9] MANY-BODY PERTURBATION-THEORY APPLIED TO MOLECULES - ANALYSIS AND CORRELATION ENERGY CALCULATION FOR LI-2, N-2, AND H-3
FREEMEN, DL
KARPLUS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (06) : 2641 - 2659
[10] DERIVATION OF THE BRUECKNER MANY-BODY THEORY
GOLDSTONE, J
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1957, 239 (1217): : 267 - 279

← 1 2 3 4 →