ACCELERATING THE CONVERGENCE OF THE COUPLED-CLUSTER APPROACH - THE USE OF THE DIIS METHOD

被引：141

作者：

SCUSERIA, GE

LEE, TJ

SCHAEFER, HF

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1986年 / 130卷 / 03期

关键词：

D O I：

10.1016/0009-2614(86)80461-4

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：236 / 239

页数：4

共 22 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO OPEN-SHELL ORBITAL OPTIMIZATION AND COUPLED PERTURBED HARTREE-FOCK CALCULATIONS [J].

BACSKAY, GB .

CHEMICAL PHYSICS, 1982, 65 (03) :383-396

[3] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[4] REDUCED PARTITIONING PROCEDURE IN CONFIGURATION INTERACTION STUDIES .2. EXCITED-STATES [J].

BARTLETT, RJ ;

BRANDAS, EJ .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04) :2032-2042

[5] STABLE METHODS FOR ACHIEVING MCSCF CONVERGENCE [J].

CAMP, RN ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (06) :3056-3067

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[7] DIRECT INVERSION IN THE ITERATIVE SUBSPACE (DIIS) OPTIMIZATION OF OPEN-SHELL, EXCITED-STATE, AND SMALL MULTICONFIGURATION SCF WAVE-FUNCTIONS [J].

HAMILTON, TP ;

PULAY, P .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5728-5734

[8] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[9]

iek J., 1969, ADV CHEM PHYS, DOI [10.1002/9780470143599.ch2, DOI 10.1002/9780470143599.CH2]

[10]

KUTZELNIGG W, 1983, J CHEM PHYS, V79, P4315, DOI 10.1063/1.446313

← 1 2 3 →