GHOST ORBITALS AND BASIS SET EXTENSION EFFECTS

被引：111

作者：

OSTLUND, NS ^{[1
]}

MERRIFIELD, DL ^{[1
]}

机构：

[1] UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701

来源：

CHEMICAL PHYSICS LETTERS | 1976年 / 39卷 / 03期

关键词：

D O I：

10.1016/0009-2614(76)80343-0

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

页码：612 / 614

页数：3

共 14 条

[1] COUNTERPOISE ORBITAL BASIS IN SCF COMPUTATIONS OF CONFORMATIONAL ENERGIES OF MOLECULES [J].

BENDAZZOLI, GL ;

PALMIERI, P ;

PEDULLI, GF .

CHEMICAL PHYSICS LETTERS, 1974, 29 (01) :123-127

[2] 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-&

[3] POLARIZABILITY OF A PAIR OF HELIUM-ATOMS [J].

BUCKINGHAM, AD ;

WATTS, RS .

MOLECULAR PHYSICS, 1973, 26 (01) :7-15

[4] PERTURBATIVE AB-INITIO CALCULATIONS OF INTERMOLECULAR ENERGIES .2. HE-HE PROBLEM [J].

DAUDEY, JP ;

MALRIEU, JP ;

ROJAS, O .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :17-28

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[6] DIELECTRIC PROPERTIES OF HELIUM - POLARIZABILITY OF DIATOMIC HELIUM [J].

FORTUNE, PJ ;

CERTAIN, PR .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (07) :2620-2625

[7] 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

[8] HE-HE INTERACTION IN SCF-MO APPROXIMATION [J].

KESTNER, NR .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) :252-&

[9] AB-INITIO CALCULATIONS ON INTERMOLECULAR FORCES .3. EFFECT OF ELECTRON CORRELATION ON HYDROGEN-BOND IN HF DIMER [J].

LISCHKA, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (15) :4761-4766

[10] ACCURATE CALCULATION OF ATTRACTIVE INTERACTION OF TWO GROUND-STATE HELIUM-ATOMS [J].

LIU, B ;

MCLEAN, AD .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (08) :4557-4558

← 1 2 →