BOND FUNCTIONS IN THE DESCRIPTION OF THE WATER DIMER

被引：7

作者：

DEOLIVEIRA, G ^{[1
]}

DYKSTRA, CE ^{[1
]}

机构：

[1] INDIANA UNIV PURDUE UNIV, DEPT CHEM, INDIANAPOLIS, IN 46202 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 337卷 / 01期

关键词：

D O I：

10.1016/0166-1280(94)04111-5

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：

Ab initio calculations on the water dimer show that bond functions greatly increase the basis set superposition error (BSSE) at the correlated level. Counterpoise corrections for BSSE mostly undo the effects of including bond functions, and this holds even for very large basis sets. Also, bond functions seriously affect the location of potential minima for the water dimer, at least until counterpoise corrections are made.

引用

页码：1 / 7

页数：7

共 36 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] COMPUTATION OF INTERMOLECULAR FORCES WITH GAUSSIAN BASIS FUNCTIONS - ILLUSTRATION WITH HE-2 [J].

BURTON, PG .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (10) :4696-4700

[3] THE WATER DIMER - CORRELATION-ENERGY CALCULATIONS [J].

CHAKRAVORTY, SJ ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (24) :6373-6383

[4] DOES THE BOYS AND BERNARDI FUNCTION COUNTERPOISE METHOD ACTUALLY OVERCORRECT THE BASIS SET SUPERPOSITION ERROR - REPLY [J].

COLLINS, JR ;

GALLUP, GA .

CHEMICAL PHYSICS LETTERS, 1986, 129 (03) :329-330

[5] 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

[6] CONTRIBUTIONS TO INTERATOMIC AND INTERMOLECULAR FORCES .2. INTERACTION ENERGY OF 2 HE ATOMS [J].

COLLINS, JR ;

GALLUP, GA .

MOLECULAR PHYSICS, 1983, 49 (04) :871-879

[7] STUDIES OF MOLECULAR ASSOCIATION IN H2O AND D2O VAPORS BY MEASUREMENT OF THERMAL-CONDUCTIVITY [J].

CURTISS, LA ;

FRURIP, DJ ;

BLANDER, M .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (06) :2703-2711

[8] A POSSIBLE DEFINITION OF BASIS-SET SUPERPOSITION ERROR [J].

DAVIDSON, ER ;

CHAKRAVORTY, SJ .

CHEMICAL PHYSICS LETTERS, 1994, 217 (1-2) :48-54

[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[10]

DYKSTRA CE, 1986, J MOL STRUC-THEOCHEM, V28, P357, DOI 10.1016/0166-1280(86)80069-0

← 1 2 3 4 →