CHANGES IN L-SHELL CORRELATION ENERGIES WITH A COMBINED DENSITY FUNCTIONAL AND CONFIGURATION-INTERACTION METHOD

被引：9

作者：

SAVIN, A

机构：

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1989年 / 86卷 / 04期

关键词：

D O I：

10.1051/jcp/1989860757

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

引用

页码：757 / 762

页数：6

共 19 条

[1]

Bashkin S., 1975, ATOMIC ENERGY LEVELS, V1

[2] AN ATOMIC MULTICONFIGURATIONAL DIRAC-FOCK PACKAGE [J].

GRANT, IP ;

MCKENZIE, BJ ;

NORRINGTON, PH ;

MAYERS, DF ;

PYPER, NC .

COMPUTER PHYSICS COMMUNICATIONS, 1980, 21 (02) :207-231

[3] TOTAL-ENERGY DIFFERENCES - SOURCES OF ERROR IN LOCAL-DENSITY APPROXIMATIONS [J].

GUNNARSSON, O ;

JONES, RO .

PHYSICAL REVIEW B, 1985, 31 (12) :7588-7602

[4] A SPIN DEPENDENT VERSION OF THE LANGRETH-MEHL EXCHANGE-CORRELATION FUNCTIONAL [J].

HU, CD ;

LANGRETH, DC .

PHYSICA SCRIPTA, 1985, 32 (04) :391-396

[5]

KUTZELNIGG W, 1963, Z NATURFORSCH PT A, VA 18, P1058

[6] BEYOND THE LOCAL-DENSITY APPROXIMATION IN CALCULATIONS OF GROUND-STATE ELECTRONIC-PROPERTIES [J].

LANGRETH, DC ;

MEHL, MJ .

PHYSICAL REVIEW B, 1983, 28 (04) :1809-1834

[7] EASILY IMPLEMENTABLE NONLOCAL EXCHANGE-CORRELATION ENERGY FUNCTIONAL [J].

LANGRETH, DC ;

MEHL, MJ .

PHYSICAL REVIEW LETTERS, 1981, 47 (06) :446-450

[8] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[9] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .21. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK DENSITY AND ITS APPLICATION TO HYDRIDES OF SECOND ROW ATOMS [J].

LIE, GC ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) :1275-1287

[10] A PROGRAM TO CALCULATE TRANSVERSE BREIT AND QED CORRECTIONS TO ENERGY-LEVELS IN A MULTICONFIGURATION DIRAC-FOCK ENVIRONMENT [J].

MCKENZIE, BJ ;

GRANT, IP ;

NORRINGTON, PH .

COMPUTER PHYSICS COMMUNICATIONS, 1980, 21 (02) :233-246

← 1 2 →