Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System
Reads0
Chats0
TLDR
In this paper, it was shown that the only obstacle to the evaluation of wave functions of any required degree of accuracy is the labour of computation, and that all necessary integrals can be explicitly evaluated.Abstract:
This communication deals with the general theory of obtaining numerical electronic wave functions for the stationary states of atoms and molecules. It is shown that by taking Gaussian functions, and functions derived from these by differentiation with respect to the parameters, complete systems of functions can be constructed appropriate to any molecular problem, and that all the necessary integrals can be explicitly evaluated. These can be used in connexion with the molecular orbital method, or localized bond method, or the general method of treating linear combinations of many Slater determinants by the variational procedure. This general method of obtaining a sequence of solutions converging to the accurate solution is examined. It is shown that the only obstacle to the evaluation of wave functions of any required degree of accuracy is the labour of computation. A modification of the general method applicable to atoms is discussed and considered to be extremely practicable.read more
Citations
More filters
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Marat Valiev,Eric J. Bylaska,Niranjan Govind,Karol Kowalski,T.P. Straatsma,H. J. J. van Dam,Dunyou Wang,Jarek Nieplocha,Edoardo Aprà,Theresa L. Windus,W. A. de Jong +10 more
TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
Journal ArticleDOI
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
Journal ArticleDOI
Self-consistent perturbation theory of diamagnetism
TL;DR: In this paper, an ab initio gauge-invariant molecular orbital theory is developed for nuclear magnetic shielding, which is written as linear combinations of gauge invariant atomic orbitals, the wavefunctions in the presence of a uniform external magnetic field being determined by self-consistent field perturbation theory.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.
References
More filters
Journal ArticleDOI
Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium
TL;DR: In Ortho-Helium sind die Rechnungen nicht so weit gefuhrt as mentioned in this paper, doch ist auch hier mit einfachen Mitteln ein so guter Wert erhalten, das man mit Sicherheit auf die absolute Ubereinstimmung zwischen Theorie und Erfahrung schliesen darf.
Journal ArticleDOI
Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen
TL;DR: In this article, the one-electron radial wave functions were calculated by the method of the selfconsistent field without exchange, but exchange terms were included in the calculation of the energy from these radial wave function.
Journal ArticleDOI
Tables for Determining Atomic Wave Functions and Energies
TL;DR: In this paper, a table has been constructed so that wave functions and energies, for any atomic state having $1s, $2s$ and $2p$ electrons, can be computed by variational means.