Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 34, 1977 - Issue 6
Submit an article Journal homepage
159
Views
160
CrossRef citations to date
0
Altmetric
Original Articles

Self-consistent perturbation theory

Generalization for perturbation-dependent non-orthogonal basis setFootnote†

This research was partly supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences.

Janet L. Dodds Department of Chemistry, The University, Sheffield, S3 7HF, England
,
Roy McWeeny Department of Chemistry, The University, Sheffield, S3 7HF, England
&
Andrzej J. Sadlej Department of Chemistry, The University, Sheffield, S3 7HF, England; Institute of Organic Chemistry, Polish Academy of Sciences, 00-961, Warsaw 42, Poland
Pages 1779-1791 | Received 23 May 1977, Published online: 22 Aug 2006
 
Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days

Abstract

The density matrix form of Hartree-Fock perturbation theory is developed for the case in which the basis functions themselves are perturbation-dependent. Energy expressions are derived, through second order, for both single and double perturbations.

The theory is applied in the calculation of electric dipole polarizabilities and hyperpolarizabilities for atoms (He, Be) and molecules (H2, LiH), with excellent results. The high computational efficiency of the method is discussed and possibilities of further development are outlined.

Notes

This research was partly supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related Research Data

New heteronuclear bridged borylene complexes that were derived from [{Cp*CoCl}2] and mono-metal-carbonyl fragments.
Source: (:unav)
Carboxylic acid-capped ruthenium nanoparticles: experimental and theoretical case study with ethanoic acid.
Source: HAL CCSD
Perturbed Hartree—Fock Calculations. II. Further Results for Diatomic Lithium Hydride
Source: AIP Publishing
GENERALIZED PERTURBATION THEORY IN OPERATOR FORM
Source: American Physical Society (APS)
SCF theory for multiple perturbations
Source: Informa UK Limited
Ab initio calculation of magnetic shielding with a finite perturbation method
Source: Elsevier BV
Auxiliary density perturbation theory
Source: AIP Publishing
Natural Units in Atomic and Molecular Physics
Source: Springer Science and Business Media LLC
Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule
Source: AIP Publishing
p-character and the polarizability of molecular hydrogen
Source: Springer Science and Business Media LLC
Molecular electric polarizabilities. Electronic-field-variant (EFV) gaussian basis set for polarizability calculations
Source: Elsevier BV
Ab initio computations in atoms and molecules
Source: IBM
I. Computational scheme† Part of this work was performed at the Max-Planck-Institut für Physik und Astrophysik, München.
Source: Informa UK Limited
Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane
Source: AIP Publishing
A comparison of different contractions for molecular calculations with gaussian-type functions
Source: Springer Science and Business Media LLC
Mononuclear and dinuclear Re(I) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies
Source: (:unav)
Variable bases in SCF MO calculations
Source: Elsevier BV
Recent Developments in Perturbation Theory
Source: Elsevier
Grafting of a new bis-silylamido aluminum species on silica: insight from solid-state NMR into interactions with the surface
Source: HAL CCSD
II.: Algebraic Evaluation of the Integrals
Source: Walter de Gruyter GmbH
I. A gauge-invariant LCAO method for N.M.R. chemical shifts
Source: Informa UK Limited
Ab Initio Studies of Small Molecules Using 1s Gaussian Basis Functions. I. Exploratory Calculations
Source: AIP Publishing
Force constants and dipole moment derivatives of molecules from perturbed Hartree-Fock calculations II. Applications to limited basis set SCF-MO wavefunctions
Source: AIP Publishing
Theory of vibronic interactions: The importance of floating basis sets
Source: AIP Publishing
Self‐Consistent Perturbation Theory. II. Extension to Open Shells
Source: AIP Publishing
Perturbation Theory for the Fock-Dirac Density Matrix
Source: American Physical Society (APS)
Perturbation theory for the self-consistent field
Source: The Royal Society
Théorie quantique des courants interatomiques dans les combinaisons aromatiques
Source: HAL CCSD
Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis
Source: Royal Society of Chemistry (RSC)
The impact of the anion size on the crystal packing in 2-mercaptopyrimidine halides; isostructurality and polymorphism
Source: Royal Society of Chemistry (RSC)
Explicitly correlated configuration interaction wavefunctions using spherical Gaussians. Formulation and initial application to LiH
Source: AIP Publishing
Self‐Consistent Perturbation Theory. I. General Formulation and Some Applications
Source: AIP Publishing
Interpretation and Calculation of Spin‐Hamiltonian Parameters in Transition Metal Complexes
Source: Wiley-VCH Verlag GmbH & Co. KGaA
Electric‐Dipole Polarizability of Atoms by the Hartree—Fock Method. II. The Isoelectronic Two‐ and Four‐Electron Series
Source: AIP Publishing
Hartree-Fock Theory of Third-Harmonic and Intensity-Dependent Refractive-Index Coefficients
Source: American Physical Society (APS)
Calculations of Hartree-Fock polarizabilities for some simple atoms and molecules, and their practicality
Source: AIP Publishing
Calculation of the EPR g-tensor from auxiliary density functional theory.
Source: AIP Publishing
Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I
Source: AIP Publishing
Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application
Source: AIP Publishing
II. The water molecule
Source: Informa UK Limited
A Sulfide (Selenide)-Centered Nonanuclear Silver Cluster: A Distorted and Flexible Tricapped Trigonal Prismatic Ag 9 Framework
Source: Springer Science and Business Media LLC
Ring currents and their effects in aromatic molecules
Source: The Royal Society
The static dipole polarizabilities of all the neutral atoms in their ground states
Source: Elsevier BV
Gauge invariance, current conservation, and GIAO's
Source: AIP Publishing
V. Static dipole polarizabilities of small molecules
Source: Informa UK Limited
Some Recent Advances in Density Matrix Theory
Source: American Physical Society (APS)

Linking provided by 

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.