COMBINED BOND-POLARIZATION BASIS-SETS FOR ACCURATE DETERMINATION OF DISSOCIATION-ENERGIES .3. BASIS SET SUPERPOSITION ERROR IN POLYATOMIC SYSTEMS

被引:26
作者
MARTIN, JML [1 ]
FRANCOIS, JP [1 ]
GIJBELS, R [1 ]
机构
[1] UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM
来源
THEORETICA CHIMICA ACTA | 1989年 / 76卷 / 03期
关键词
D O I
10.1007/BF00527473
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:195 / 209
页数:15
相关论文
共 34 条
[11]   BASIS SET SUPERPOSITION EFFECTS ON PROPERTIES OF INTERACTING SYSTEMS - DIPOLE-MOMENTS AND POLARIZABILITIES [J].
KARLSTROM, G ;
SADLEJ, AJ .
THEORETICA CHIMICA ACTA, 1982, 61 (01) :1-9
[12]   CONTRIBUTION OF TRIPLE SUBSTITUTIONS TO THE ELECTRON CORRELATION-ENERGY IN 4TH ORDER PERTURBATION-THEORY [J].
KRISHNAN, R ;
FRISCH, MJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (07) :4244-4245
[13]   PRIMARY AND SECONDARY BASIS SET SUPERPOSITION ERROR AT THE SCF AND MP2 LEVELS - H3N--LI+ AND H2O--LI+ [J].
LATAJKA, Z ;
SCHEINER, S .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (02) :1194-1204
[14]   POLARIZATION COUNTERPOISE CORRECTIONS TO CORRELATED HYDROGEN-BOND INTERACTION ENERGIES [J].
LOUSHIN, SK ;
DYKSTRA, CE .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (01) :81-83
[15]   IMPROVED COUNTERPOISE CORRECTIONS FOR THE ABINITIO CALCULATION OF HYDROGEN-BONDING INTERACTIONS [J].
LOUSHIN, SK ;
LIU, S ;
DYKSTRA, CE .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (05) :2720-2725
[16]   COMBINED BOND-POLARIZATION BASIS-SETS FOR ACCURATE DETERMINATION OF DISSOCIATION-ENERGIES .4. ON THE VALIDITY OF POPLES INFINITE-ORDER MOLLER-PLESSET EXTRAPOLATION AND AN ALTERNATIVE FORMULA WITHIN MBP/CC THEORIES [J].
MARTIN, JML ;
FRANCOIS, JP ;
GIJBELS, R .
CHEMICAL PHYSICS LETTERS, 1989, 157 (03) :217-223
[17]   COMBINED BOND POLARIZATION FUNCTION BASIS-SETS FOR ACCURATE ABINITIO CALCULATION OF THE DISSOCIATION-ENERGIES OF AHN MOLECULES (A = LI TO F) [J].
MARTIN, JML ;
FRANCOIS, JP ;
GIJBELS, R .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (02) :152-162
[18]  
MARTIN JML, 1989, IN PRESS J COMP CHEM, V10
[19]   INTERMOLECULAR SCF METHOD WITHOUT BSSE - THE CLOSED-SHELL CASE [J].
MAYER, I ;
VIBOK, A .
CHEMICAL PHYSICS LETTERS, 1987, 140 (06) :558-564
[20]   ON THE NONADDITIVITY OF THE BASIS SET SUPERPOSITION ERROR AND HOW TO PREVENT ITS APPEARANCE [J].
MAYER, I .
THEORETICA CHIMICA ACTA, 1987, 72 (03) :207-210