IS QUANTUM MONTE-CARLO COMPETITIVE - LITHIUM HYDRIDE TEST CASE

被引:20
作者
BARNETT, RN [1 ]
REYNOLDS, PJ [1 ]
LESTER, WA [1 ]
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720
关键词
D O I
10.1021/j100291a064
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:2004 / 2005
页数:2
相关论文
共 16 条
[1]   ACCURATE NUMERICAL ORBITAL MBPT/CC STUDY OF THE ELECTRON-AFFINITY OF FLUORINE AND THE DISSOCIATION-ENERGY OF HYDROGEN-FLUORIDE [J].
ADAMOWICZ, L ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (12) :6837-6839
[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]   NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&
[4]   AN ADIABATIC STUDY OF THE X1-SIGMA+ STATE OF LIH [J].
BISHOP, DM ;
CHEUNG, LM .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (03) :1396-1403
[5]   QUANTUM MONTE-CARLO FOR MOLECULES - GREEN-FUNCTION AND NODAL RELEASE [J].
CEPERLEY, DM ;
ALDER, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :5833-5844
[6]   AN ACCURATE VARIATIONAL WAVEFUNCTION FOR LITHIUM HYDRIDE [J].
HANDY, NC ;
HARRISON, RJ ;
KNOWLES, PJ ;
SCHAEFER, HF .
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (21) :4852-4854
[7]   QUANTUM MONTE-CARLO CALCULATIONS ON BE AND LIH [J].
HARRISON, RJ ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1985, 113 (03) :257-263
[8]  
Huber K. P., 1979, MOL SPECTRA MOL STRU
[9]   TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR HARTREE-FOCK EQUATIONS - LIH AND BH [J].
LAAKSONEN, L ;
PYYKKO, P ;
SUNDHOLM, D .
CHEMICAL PHYSICS LETTERS, 1983, 96 (01) :1-3
[10]   CALCULATIONS ON 2S GROUND STATE OF LITHIUM ATOM USING WAVE FUNCTIONS OF HYLLERAAS TYPE [J].
LARSSON, S .
PHYSICAL REVIEW, 1968, 169 (01) :49-&