Journal ArticleDOI
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
A. D. McLean,G. S. Chandler +1 more
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In this article, the contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and ( 12,9) sets for the neutral second row atoms, Z=11-18, and for the negative ions P−, S−, and Cl−.Abstract:
Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on Na...2p63p, 2P and Mg...2p63s3p, 3P are used to derive contracted Gaussian functions to describe the 3p orbital in these atoms, necessary in molecular applications. The derived basis sets range from minimal, through double‐zeta, to the largest set which has a triple‐zeta basis for the 3p orbital, double‐zeta for the remaining. Where necessary to avoid unacceptable energy losses in atomic wave functions expanded in the contracted Gaussians, a given uncontracted Gaussian function is used in two contracted functions. These tabulations provide a hierarchy of basis sets to be used in designing a convergent sequence of molecular computations, and to establish the reliability of the molecular properties under study.read more
Citations
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
Michelle Francl,William J. Pietro,Warren J. Hehre,J. Stephen Binkley,Mark S. Gordon,Douglas J. DeFrees,John A. Pople +6 more
TL;DR: In this article, the 631G* and 6 31G* basis sets were extended through the second-row of the periodic table and the Hartree-Fock wave functions were used to obtain the equilibrium geometries for one-heavy-atom hydrides.
Journal ArticleDOI
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
TL;DR: In this paper, a new theoretical procedure based on ab initio molecular-orbital theory for the calculation of molecular energies of compounds containing first (Li-F) and second row (Na-Cl) atoms is presented.
Journal ArticleDOI
A long-range-corrected time-dependent density functional theory
TL;DR: It was found that LC-TDDFT clearly reproduces the correct asymptotic behavior of the charge-transfer excitation energy of ethylene-tetrafluoroethylene dimer for the long intramolecular distance, unlike a conventional far-nucleus asymPTotic correction scheme.
Journal ArticleDOI
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Art D. Bochevarov,Edward Harder,Thomas F. Hughes,Jeremy R. Greenwood,Dale A. Braden,Dean M. Philipp,David Rinaldo,Mathew D. Halls,Jing Zhang,Richard A. Friesner +9 more
TL;DR: Jaguar as mentioned in this paper is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size, such as density functional theory (DFT) and local second-order Moller-Plesset perturbation theory.
References
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BookDOI
Methods of Electronic Structure Theory
TL;DR: In this paper, the authors present a method for determining configuration interaction wave functions for the Electronic States of Atoms and Molecules: the Vector Method, which is a general computer program for ab initio calculations.
Book ChapterDOI
Gaussian Basis Sets for Molecular Calculations
Abstract: In the following chapters the electronic structure of molecules will be discussed and the techniques of electronic structure calculations presented. Without exception the molecular electronic wave functions will be expanded in some convenient, but physically motivated, set of one-electron functions. Since the computational effort strongly depends on the number of expansion functions (see, e.g., the following chapters), the set of functions must be limited as far as possible without adversely affecting the accuracy of the wave functions. This chapter will discuss the choice of such functions for molecular calculations.
Journal ArticleDOI
Accurate calculation of the attractive interaction of two ground state helium atoms
B. Liu,A. D. McLean +1 more
TL;DR: Calculations were performed on the Van der Waals unteraction of two ground state He atoms to obtain orbitals and the effect of intra- atomic correlations was studied.
Journal ArticleDOI
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation
TL;DR: The basis is compared with standard methods in current use and is shown to be superior in terms of energy lowering obtained per additional basis function beyond a minimal number.