A basis set in theoretical and computational chemistry is a set of functions (called basis. Dozens of Gaussian-type orbital basis sets have been published in the literature. Basis sets typically come in hierarchies of increasing size, giving a.
- W. Heitler and Y. Rome, Wechselwirkung neutraler Atome und homopolar Bindung nach der Quantenmechanik,Z .. Phys.44, 455-472 (1927).CrossRefSearch engines College student
- E. Clementi and M. M. Raimondi, Atomic screening process constants from SCF functions,J. Chem. Phys.38, 2686-2689 (1963); He-Kr.CrossRefSearch engines Scholar
- E. Clementi, G. L. Raimondi and Watts. P. Reinhardt, Atomic verification constants from SCF features. II. Atoms with 37 to 86 electrons,J. Chem. Phys.47, 1300-1307 (1967); Rb-Rn.CrossRefGoogle College student
- S. Huzinaga and G. Arnau, Simple basis set for molecular wavefunctions including 1st- and second-row atoms,M. Chem. Phys.53, 451-452 (1970); He-Ar.CrossRefSearch engines Scholar
- E. Clementi, R. Matcha, and A. Veillard, Simple basis sets for molecular wavefunctions including third-row atoms,J. Chem. Phys.47, 1865-1866 (1967).CrossRefGoogle College student
- S. M. Wang, The issue of the regular hydrogen molecule in the brand-new quantum mechanics,Phys. Rev.31, 579-586 (1928).CrossRefGoogle Scholar
- In. Rosen, The normal condition of the hydrogen molecule,Phys. Rev.38, 2099-2114 (1931).CrossRefSearch engines College student
- C. A. Coulson and I. Fischer, Notes on the molecular orbital therapy of the hydrogen molecule,Philos. Magazine.40, 386-393 (1949).Google College student
- W. A new. Goddard III, Enhanced quantum concept of many-electron techniques. II. The basic technique,Phys. Rev.157, 81-93 (1967).CrossRefGoogle College student
- S. N. Kids, Electronic wavefunctions. I. A general method of calculation for the fixed states of any molecular system,Proc. Ur. Soc. Liverpool Ser. A,200, 542-554 (1950).CrossRefGoogle College student
- S. Huzinaga, Gaussian-type features for polyatomic systems I,L. Chem. Phys.42, 1293-1302 (1965).CrossRefSearch engines Scholar
- H. Preuss, Bemerkungen zum self-consistent-field-verfahren und zur Methode der Konfigurationenwechselwirkung in der Quantenchemie,Z. Naturforsch.11, 823 (1956).Search engines College student
- M. M. Whitten, Gaussian expansions of hydrogen atom wavefunctions,L. Chem. Phys.39, 349 (1963).CrossRefGoogle Scholar
- J. D. Whitten, Gaussian lobe function expansions of Hartree-Fock solutions for the very first line atoms and ethylene,M. Chem. Phys.44, 359 (1966).CrossRefSearch engines College student
- L. G. Petke, M. D. Whitten, and A new. Watts. Douglas, Gaussian lobe functionality expansions of Hartree-Fock solutions for the second row atoms,L. Chem. Phys.51, 256-262 (1969).CrossRefGoogle College student
- S. Shih, Ur. J. Buenker, S. M. Peyerimhoff, and T. Wirsan, Assessment of Cartesian and lobe functionality Gaussian basis pieces,Theor. Chim. Acta18, 277-289 (1970).CrossRefGoogle Scholar
- W. L. Hehre, Ur. F. Stewart, and L. A. Pople, Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals,J. Chem. Phys.51,2657-2664 (1969); L, Li-F.CrossRefSearch engines Scholar
- W. L. Hehre, R. Ditchfield, L. F. Stewart, and L. A new. Pople, Self-consistent molecular-orbital methods. IV. Use of Gaussian expansions of Slater-type orbitals. Extension to second-row molecules,L. Chem. Phys.52,2769-2773 (1970); Na-Ar.CrossRefGoogle College student
- R. Ditchfield, Watts. L. Hehre, and M. A. Pople, Self-consistent molecular-orbital strategies. IX. An expanded Gaussian-type basis for molecular orbital studies of organic molecules,M. Chem. Phys.54, 724-728 (1971); L, C-F.CrossRefGoogle College student
- W. J. Hehre and M. A. Pople, Self-consistent molecular-orbital strategies. XIII. An expanded Gaussian-type basis for boron,L. Chem. Phys.56, 4233-4234 (1972).CrossRefGoogle Scholar
- R. Y. Stewart, Small Gaussian expansions of Slater-type orbitals,M. Chem. Phys.52, 431-438 (1970).CrossRefGoogle Scholar
- R. D. Raffenetti, Optimal even-tempered Gaussian atomic orbital bases: 1st row atoms,Int. J. Quant. Chem.9S,289-295 (1975).Google Scholar
- R. N. Bardo and E. Ruedenberg, Also tempered atcmic orbitals III. Economic deployment of Gaussian primitives in expanding atomic SCF orbitals,M. Chem. Phys.59, 5956-5965 (1973).CrossRefGoogle Scholar
- T. H. Dunning, Junior., Gaussian basis functions for make use of in molecular calculations. I. Compression of(9s5p)atomic basis pieces for the 1st line atoms,M. Chem. Phys.53, 2823-2833 (1970).CrossRefSearch engines Scholar
- R. Chemical. Raffenetti, Common compression of Gaussian atomic orbitals: primary, valence, polarization and diffuse basis pieces; molecular essential assessment,L. Chem. Phys.58, 4452-4458 (1973).CrossRefSearch engines College student
- S. Rothenberg and L. F. Schaefer III, Methane as a numerical experiment for polarization basis function selection,J. Chem. Phys.54, 2765-2766 (1971).CrossRefSearch engines Scholar
- T. Vladimiroff, Assessment of the make use of of 3d polarization features and connection functions in Gaussian Hartree-Fock computations,M. Phys. Chem.77, 1983-1985 (1973).CrossRefGoogle Scholar
- S. Huzinaga, Approximate atomic wavefunctions. II., Department of Biochemistry Technical Statement, College or university of Alberta, Edmonton, Alberta, North america 1971.Google Scholar
Writers:S. HuzinagaL. AndzelmE. Radzio-AndzelmCon. SakaiH. TatewakiM. Klobukowski
Look at all volumes in this collection:Physical Sciences Information
Safe Checkout
Private information is usually guaranteed with SSL technology.Free of charge Shipping and delivery
Free global deliveryNo least order.
Table of Items
I. General Intro
II. Practical Guides
Desk of Polarization Features
III. Gaussian Schedule Models
Physical Sciences Information, Volume 16: Gaussian Time frame Units for Molecular Computations provides details relevant to the Gaussian basis pieces, with emphasis on lithium, radon, and essential ions. This book discusses the polarization functions prepared for lithium through radon for more enhancement of the basis pieces.
Organized into three chapters, this quantity starts with an summary of the basis set for the most stable unfavorable and optimistic ions. This text message after that explores the complete atomic energies given by the basis pieces. Other chapters think about the distinction between diffuse features and polarization function. This book presents mainly because properly the exponents of polarization function. The last chapter deals with the Gaussian basis sets.
This reserve is definitely a useful resource for chemists, scientists, and research workers.
Details
- No. of web pages:
- 434
- Vocabulary:
- British
- Copyright:
- © Elsevier Research1984
- Released:
- 1scapital t December 1983
- Imprint:
- Elsevier Research
- eBookISBN:
- 9780444596475
@qu:.an important research for researchers in the industry of molecular computations, specifically for difficulties working with large atoms in the periodic table. @resource: Theoretica Chimica Acta
Ratings and Reviews
Driven by
0 star rating
Give thanks to you for posting a review!
We price your input. Share your review so everyone else can appreciate it as well.
Thank you for posting a review!
Your evaluation was sent effectively and is usually now waiting for our group to distribute it.