ON THE COUNTERPOISE CORRECTION FOR THE BASIS SET SUPERPOSITION ERROR IN LARGE SYSTEMS

被引:61
作者
SORDO, JA [1 ]
CHIN, S [1 ]
SORDO, TL [1 ]
机构
[1] UNIV OVIEDO,DEPT QUIM FIS & ANALIT,E-3307 OVIEDO,SPAIN
来源
THEORETICA CHIMICA ACTA | 1988年 / 74卷 / 02期
关键词
D O I
10.1007/BF00528320
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:101 / 110
页数:10
相关论文
共 25 条
[11]   NONEMPIRICAL CALCULATIONS ON ALL THE 29 POSSIBLE DNA-BASE PAIRS [J].
HOBZA, P ;
SANDORFY, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (05) :1302-1307
[12]   APPLICATION OF FUNCTIONAL BOYS BERNARDI COUNTERPOISE METHOD TO MOLECULAR POTENTIAL SURFACES [J].
JOHANSSON, A ;
KOLLMAN, P ;
ROTHENBERG, S .
THEORETICA CHIMICA ACTA, 1973, 29 (02) :167-172
[13]   POSSIBLE IMPROVEMENTS OF THE INTERACTION ENERGY CALCULATED USING MINIMAL BASIS SETS [J].
KOLOS, W .
THEORETICA CHIMICA ACTA, 1979, 51 (03) :219-240
[14]  
KOLOS W, 1980, THEOR CHIM ACTA, V54, P187, DOI 10.1007/BF00578339
[15]  
MOROKUMA K, 1981, CHEM APPLICATIONS AT
[16]   SYSTEMATIC STUDY OF BASIS SET SUPERPOSITION ERRORS IN THE CALCULATED INTERACTION ENERGY OF 2 HF MOLECULES [J].
SCHWENKE, DW ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (05) :2418-2426
[17]  
SCHWENKE DW, 1987, J CHEM PHYS, V86, P3760, DOI 10.1063/1.452786
[18]  
SCHWENKE DW, 1986, J CHEM PHYS, V84, P4113, DOI 10.1063/1.450861
[19]   NONEMPIRICAL ATOM-ATOM POTENTIALS FOR MAIN COMPONENTS OF INTERMOLECULAR INTERACTION ENERGY [J].
SOKALSKI, WA ;
LOWREY, AH ;
ROSZAK, S ;
LEWCHENKO, V ;
BLAISDELL, J ;
HARIHARAN, PC ;
KAUFMAN, JJ .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (05) :693-700
[20]   ABINITIO PAIR POTENTIALS FOR THE INTERACTIONS BETWEEN ALIPHATIC AMINO-ACIDS [J].
SORDO, JA ;
PROBST, M ;
CORONGIU, G ;
CHIN, S ;
CLEMENTI, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (06) :1702-1708