OPTIMIZATION OF VARIATIONAL TRIAL FUNCTIONS

被引：14

作者：

BLOEMER, WL ^{[1
]}

BRUNER, BL ^{[1
]}

机构：

[1] UNIV KENTUCKY, DEPT CHEM, LEXINGTON, KY 40506 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1973年 / 58卷 / 09期

关键词：

D O I：

10.1063/1.1679726

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：3735 / 3744

页数：10

相关论文

共 23 条

[1] Curry HB., 1944, Q APPL MATH, V2, P258, DOI [10.1090/qam/10667, DOI 10.1090/QAM/10667]
[2] SCF CALCULATIONS WITHOUT SCF EQUATIONS
DANNENBE.JJ
COOPE, JAR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (11) : 5278 - &
[3] DAVIDON WC, 1959, ANL5990 REP
[4] OPTIMIZATION OF SCF LCAO WAVE FUNCTIONS
FLETCHER, R
[J]. MOLECULAR PHYSICS, 1970, 19 (01) : 55 - &
[5] A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION
FLETCHER, R
POWELL, MJD
[J]. COMPUTER JOURNAL, 1963, 6 (02) : 163 - &
[6] METHODS OF CONJUGATE GRADIENTS FOR SOLVING LINEAR SYSTEMS
HESTENES, MR
STIEFEL, E
[J]. JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS, 1952, 49 (06): : 409 - 436
[7] AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS
HOFFMANN, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (06) : 1397 - &
[8] The ground state of the two-electron problem of H(-), He, Li(+) ,Be (++) ao
Hylleraas, Egil A.
[J]. ZEITSCHRIFT FUR PHYSIK, 1930, 65 (3-4): : 209 - 225
[9] Direct minimisation of the energy functional in some open-shell LCAO calculations on atoms
Kafu, R.
Sutcliffe, B. T.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 7 (01) : 149 - 152
[10] DIRECT MINIMIZATION OF HARTREE-FOCK ENERGY FOR ALTERNANT HYDROCARBONS IN PPP MODEL
KOUTECKY, J
BONACIC, V
[J]. CHEMICAL PHYSICS LETTERS, 1971, 10 (04) : 401 - +