OPTIMIZATION OF A DISTRIBUTED GAUSSIAN-BASIS SET USING SIMULATED ANNEALING - APPLICATION TO THE SOLVATED ELECTRON

被引:39
作者
SPRIK, M
KLEIN, ML
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D O I
10.1063/1.453522
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 ;
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页码:5987 / 5999
页数:13
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[1]   PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].
BACHELET, GB ;
HAMANN, DR ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228
[2]  
BACIC Z, 1987, J CHEM PHYS, V86, P3065
[3]  
BERNE BJ, 1986, ANNU REV PHYS CHEM, V37, P401
[4]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[5]  
CAR R, 1986, 18TH P ICPS STOCKH
[6]   PATH-INTEGRAL COMPUTATION OF THE LOW-TEMPERATURE PROPERTIES OF LIQUID-HE-4 [J].
CEPERLEY, DM ;
POLLOCK, EL .
PHYSICAL REVIEW LETTERS, 1986, 56 (04) :351-354
[7]   EXPLOITING THE ISOMORPHISM BETWEEN QUANTUM-THEORY AND CLASSICAL STATISTICAL-MECHANICS OF POLYATOMIC FLUIDS [J].
CHANDLER, D ;
WOLYNES, PG .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :4078-4095
[8]   EXCESS ELECTRONS IN SIMPLE FLUIDS .1. GENERAL EQUILIBRIUM-THEORY FOR CLASSICAL HARD-SPHERE SOLVENTS [J].
CHANDLER, D ;
SINGH, Y ;
RICHARDSON, DM .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1975-1982
[9]   PATH INTEGRAL MONTE-CARLO STUDIES OF THE BEHAVIOR OF EXCESS ELECTRONS IN SIMPLE FLUIDS [J].
COKER, DF ;
BERNE, BJ ;
THIRUMALAI, D .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5689-5702
[10]   SEMI-CLASSICAL GAUSSIAN-BASIS SET METHOD FOR MOLECULAR VIBRATIONAL WAVE-FUNCTIONS [J].
DAVIS, MJ ;
HELLER, EJ .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3383-3395