Derivative Studies in Hartree-Fock and Moller-Plesset Theories

被引：526

作者：

Pople, J. A. ^{[1
]}

Krishnan, R. ^{[1
]}

Schlegel, H. B. ^{[1
]}

Binkley, J. S. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 16卷

关键词：

D O I：

10.1002/qua.560160825

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：

The complete spin-orbital formulation of the analytical first and second derivatives of the Hartree-Fock (HF) energy as well as the analytical first derivative of the correlated second-order Moller-Plesset perturbation energy (MP2) is presented. Some features of an efficient computational method to calculate these derivatives are described. The methods are applied to calculate the harmonic vibrational frequencies of ethylene, and the results are compared with experiment.

引用

页码：225 / 241

页数：17

共 33 条

[1]

BINKLEY JS, UNPUBLISHED

[2] AB INITIO CALCULATION OF HARMONIC FORCE CONSTANTS [J].

BISHOP, DM ;

RANDIC, M .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (06) :2480-+

[3] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554

[4]

Bratoz S., 1958, COLLOQ INT CENTRE NA, V82, P287

[5] PERTURBED HARTREE-FOCK THEORY .I. DIAGRAMMATIC DOUBLE-PERTURBATION ANALYSIS [J].

CAVES, TC ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (09) :3649-&

[6] INFRARED CRYSTAL SPECTRA OF C2H4, C2D4, AND AS-C2H2D2 AND GENERAL HARMONIC FORCE FIELD OF ETHYLENE [J].

DUNCAN, JL ;

MCKEAN, DC ;

MALLINSON, PD .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 45 (02) :221-246

[7] EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].

DUPUIS, M ;

RYS, J ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116

[8] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS [J].

GERRATT, J ;

MILLS, IM .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1730-&

[9] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].

GERRATT, J ;

MILLS, IM .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&

[10] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

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