A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD

被引：124

作者：

BESLER, BH ^{[1
]}

SCUSERIA, GE ^{[1
]}

SCHEINER, AC ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

[1] UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 01期

关键词：

D O I：

10.1063/1.455477

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：360 / 366

页数：7

共 37 条

[1] GEOMETRIES, HARMONIC FREQUENCIES AND INFRARED AND RAMAN INTENSITIES FOR H2O, NH3 AND CH4 [J].

AMOS, RD .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1595-1607

[2] INFRARED INTENSITIES OF POLYATOMIC-MOLECULES CALCULATED FROM SCEP DIPOLE-MOMENT FUNCTIONS AND ANHARMONIC VIBRATIONAL WAVEFUNCTIONS .1. STRETCHING VIBRATIONS OF THE LINEAR-MOLECULES HCN, HCP AND C2N2 [J].

BOTSCHWINA, P .

CHEMICAL PHYSICS, 1983, 81 (1-2) :73-85

[3] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

GODDARD, JD ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653

[4] HIGH-RESOLUTION FOURIER-TRANSFORM INFRARED-SPECTROSCOPY OF THE FUNDAMENTAL BANDS OF HNC [J].

BURKHOLDER, JB ;

SINHA, A ;

HAMMER, PD ;

HOWARD, CJ .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1987, 126 (01) :72-77

[5]

CIZEK J, 1966, J CHEM PHYS, V45, P4256

[6]

DUNNING TH, 1971, J CHEM PHYS, V55, P717

[7] ANALYTICAL GRADIENT EVALUATION IN COUPLED-CLUSTER THEORY [J].

FITZGERALD, G ;

HARRISON, R ;

LAIDIG, WD ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1985, 117 (05) :433-436

[8] ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES [J].

HANDY, NC ;

GAW, JF ;

SIMANDIRAS, ED .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1577-1593

[9] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[10] DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY [J].

KRISHNAN, R ;

SCHLEGEL, HB ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4654-4655

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