MP4 INTERACTION ENERGIES AND BASIS SET SUPERPOSITION ERRORS FOR THE (H-2)2 DIMER

被引：25

作者：

HOBZA, P

SCHNEIDER, B

SAUER, J

CARSKY, P

ZAHRADNIK, R

机构：

[1] PHARMACEUT & BIOCHEM RES INST,CS-13000 PRAGUE 3,CZECHOSLOVAKIA

[2] CZECHOSLOVAK ACAD SCI,J HEYROVSKY INST PHYS CHEM & ELECTROCHEM,CS-12138 PRAGUE 2,CZECHOSLOVAKIA

来源：

CHEMICAL PHYSICS LETTERS | 1987年 / 134卷 / 05期

关键词：

D O I：

10.1016/0009-2614(87)87165-8

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：418 / 422

页数：5

共 22 条

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[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] STATE RESOLVED ROTATIONAL-EXCITATION IN D2+H2 COLLISIONS [J].

BUCK, U ;

HUISKEN, F ;

KOHLHASE, A ;

OTTEN, D ;

SCHAEFER, J .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4439-4450

[4] THE (H-2)2 POTENTIAL SURFACE AND THE INTERACTION BETWEEN HYDROGEN MOLECULES AT LOW-TEMPERATURES [J].

BURTON, PG ;

SENFF, UE .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6073-6087

[5] FULL CI CALIBRATION OF MODEL HAMILTONIAN, LARGE BASIS SET STUDIES OF THE H2-H2 VANDER WAALS INTERACTION [J].

BURTON, PG .

CHEMICAL PHYSICS LETTERS, 1983, 100 (01) :51-58

[6] 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

[7] 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

[8] MBPT STUDIES OF VANDERWAALS MOLECULES .3. THE RELIABILITY OF APPARENTLY ACCURATE CALCULATIONS FOR THE MAGNESIUM DIMER [J].

DIERCKSEN, GHF ;

KELLO, V ;

SADLEJ, AJ .

CHEMICAL PHYSICS, 1986, 103 (01) :55-74

[9] EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2 [J].

FRISCH, MJ ;

DELBENE, JE ;

BINKLEY, JS ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2279-2289

[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

← 1 2 3 →