DOES THE BOYS AND BERNARDI FUNCTION COUNTERPOISE METHOD ACTUALLY OVERCORRECT THE BASIS SET SUPERPOSITION ERROR

被引:88
作者
GUTOWSKI, M
VANDUIJNEVELDT, FB
CHALASINSKI, G
PIELA, L
机构
[1] STATE UNIV UTRECHT,THEORET CHEM GRP,3584 CH UTRECHT,NETHERLANDS
[2] UNIV UTAH,DEPT CHEM,SALT LAKE CITY,UT 84112
关键词
D O I
10.1016/0009-2614(86)80221-4
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:325 / 328
页数:4
相关论文
共 22 条
[1]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[2]   BASIS SET EFFECTS IN SCF CALCULATIONS OF INTERACTION ENERGY BETWEEN CLOSED-SHELL ATOMS [J].
BULSKI, M ;
CHALASINSKI, G .
THEORETICA CHIMICA ACTA, 1977, 44 (04) :399-404
[3]  
CLAVERIE P, 1978, INTERMOLECULAR INTER
[4]   THE FULL VERSUS THE VIRTUAL COUNTERPOISE CORRECTION FOR BASIS SET SUPERPOSITION ERROR IN SELF-CONSISTENT FIELD CALCULATIONS [J].
COLLINS, JR ;
GALLUP, GA .
CHEMICAL PHYSICS LETTERS, 1986, 123 (1-2) :56-61
[5]   DEPENDENCE OF EXCHANGE AND COULOMB ENERGIES ON WAVE-FUNCTIONS OF INTERACTING SYSTEMS [J].
CONWAY, A ;
MURRELL, JN .
MOLECULAR PHYSICS, 1972, 23 (06) :1143-&
[6]   PERTURBATIVE AB-INITIO CALCULATIONS OF INTERMOLECULAR ENERGIES .1. METHOD [J].
DAUDEY, JP ;
CLAVERIE, P ;
MALRIEU, JP .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :1-15
[7]   THE LONG-RANGE MODEL OF INTERMOLECULAR FORCES - AN SCF STUDY OF NEHF [J].
FOWLER, PW ;
BUCKINGHAM, AD .
MOLECULAR PHYSICS, 1983, 50 (06) :1349-1361
[8]  
GROEN TP, UNPUB
[9]   EFFECTIVE BASIS-SETS FOR CALCULATIONS OF EXCHANGE-REPULSION ENERGY [J].
GUTOWSKI, M ;
CHALASINSKI, G ;
VANDUIJNEVELDTVANDERIJDT, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 26 (06) :971-982
[10]   THE BASIS SET SUPERPOSITION ERROR IN CORRELATED ELECTRONIC-STRUCTURE CALCULATIONS [J].
GUTOWSKI, M ;
VANLENTHE, JH ;
VERBEEK, J ;
VANDUIJNEVELDT, FB ;
CHALASINSKI, G .
CHEMICAL PHYSICS LETTERS, 1986, 124 (04) :370-375