MONTE-CARLO STUDY OF ELECTRON CORRELATION-FUNCTIONS FOR SMALL MOLECULES

被引：26

作者：

SUN, ZW

REYNOLDS, PJ

OWEN, RK

LESTER, WA

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720

[3] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

来源：

THEORETICA CHIMICA ACTA | 1989年 / 75卷 / 05期

关键词：

D O I：

10.1007/BF00526694

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：353 / 368

页数：16

共 49 条

[1] QUANTUM CHEMISTRY BY RANDOM-WALK - H-4 SQUARE [J].

ANDERSON, JB .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 15 (01) :109-120

[2] H + H-2 REACTION BARRIER - A FIXED-NODE QUANTUM MONTE-CARLO STUDY [J].

BARNETT, RN ;

REYNOLDS, PJ ;

LESTER, WA .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (06) :2700-2707

[3] IS QUANTUM MONTE-CARLO COMPETITIVE - LITHIUM HYDRIDE TEST CASE [J].

BARNETT, RN ;

REYNOLDS, PJ ;

LESTER, WA .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (07) :2004-2005

[4]

BARNETT RN, UNPUB

[5] DETERMINATION OF ENERGIES AND WAVEFUNCTIONS WITH FULL ELECTRONIC CORRELATION [J].

BOYS, SF ;

HANDY, NC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 310 (1500) :43-&

[6] THE INTEGRAL FORMULAE FOR THE VARIATIONAL SOLUTION OF THE MOLECULAR MANY-ELECTRON WAVE EQUATION IN TERMS OF GAUSSIAN FUNCTIONS WITH DIRECT ELECTRONIC CORRELATION [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 258 (1294) :402-411

[7] A CONDITION TO REMOVE INDETERMINACY IN INTERELECTRONIC CORRELATION FUNCTIONS [J].

BOYS, SF ;

HANDY, NC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 309 (1497) :209-&

[8] A FIRST SOLUTION, FOR LIH, OF A MOLECULAR TRANSCORRELATED WAVE EQUATION BY MEANS OF RESTRICTED NUMERICAL INTEGRATION [J].

BOYS, SF ;

HANDY, NC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 311 (1505) :309-&

[9] SIMPLE METHOD OF TREATING ATOMIC INTEGRALS CONTAINING FUNCTIONS OF R12 [J].

CALAIS, JL ;

LOWDIN, PO .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1962, 8 (03) :203-&

[10] CORRELATED WAVEFUNCTIONS FOR GROUND STATE OF H-, HE, AND LI+ [J].

CARLTON, TS .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (11) :4234-&

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