VALENCE QUANTUM MONTE-CARLO WITH ABINITIO EFFECTIVE CORE POTENTIALS

被引:135
作者
HAMMOND, BL [1 ]
REYNOLDS, PJ [1 ]
LESTER, WA [1 ]
机构
[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
关键词
D O I
10.1063/1.453345
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:1130 / 1136
页数:7
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共 53 条
[1]  
ABRAMOWITZ M, 1964, HDB MATH FUNCTIONS, P443
[2]   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
[3]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[4]  
CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939
[5]   PSEUDOPOTENTIAL SPIN-DENSITY FUNCTIONAL CALCULATION OF THE GROUND-STATE PROPERTIES OF NA-2 AND NA-2(+) [J].
CAR, R ;
MEULI, RA ;
BUTTET, J .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (09) :4511-4516
[6]   QUANTUM MONTE-CARLO FOR MOLECULES - GREEN-FUNCTION AND NODAL RELEASE [J].
CEPERLEY, DM ;
ALDER, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :5833-5844
[7]   THE STATISTICAL ERROR OF GREENS-FUNCTION MONTE-CARLO [J].
CEPERLEY, DM .
JOURNAL OF STATISTICAL PHYSICS, 1986, 43 (5-6) :815-826
[8]   IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS [J].
CHRISTIANSEN, PA ;
LEE, YS ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) :4445-4450
[9]   ATOMIC NEGATIVE IONS . 2ND PERIOD [J].
CLEMENTI, E ;
RAIMONDI, DL ;
MCLEAN, AD ;
YOSHIMINE, M .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 133 (5A) :1274-&
[10]  
CLEMENTI E, 1964, PHYS REV A, V133, P419