Journal ArticleDOI
Basis set error in quadrupole moment calculations
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For a series of first row diatomic molecules, quadrupole moments obtained from restricted Hartree-Fock level calculations with various basis sets are compared with exact values obtained from numerical solution of the Hartree Fock equations.Abstract:
For a series of first row diatomic molecules, quadrupole moments obtained from restricted Hartree-Fock level calculations with various basis sets are compared with exact values obtained from numerical solution of the Hartree-Fock equations. Significant basis set errors are frequently observed, even with large and/or exponent optimized basis sets. Estimates of the correlation errors in the quadrupole moments lead to the conclusion that basis set error is probably just as serious as correlation error for most molecular quadrupole moment calculations.read more
Citations
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Journal ArticleDOI
Fully numerical hartree-fock methods for molecules
Book ChapterDOI
Electron Correlation in Molecules
TL;DR: The Hartree-Fock (HF) method accounts for about 99.5% of the total nonrelativistic energy of a molecule since the remaining energy, the correlation energy, is comparable in magnitude to energies of chemical bonds.
Journal ArticleDOI
Electric and magnetic properties of CO, HF, HCI, and CH3F
TL;DR: In this paper, electric multiple moments polarizabilities and magnetizabilities of CO, HF, HCI, and CH3F are calculated using SCF wavefunctions and coupled Hartree-Fock perturbation method.
Journal ArticleDOI
Gaussian basis sets which yield accurate Hartree—Fock electric moments and polarizabilities
TL;DR: In this article, the Hartree-Fock approximation of dipole, quadrupole and octopole moments and dipole polarizabilities are reported for H2, CH4, NH3, H2O, HF, HCN, H 2CO, H3CF and HCOOH.
Journal ArticleDOI
Two-dimensional, fully numerical molecular calculations
TL;DR: In this article, Hartree-Fock calculations for the ground states of the diatomic systems He2, Li2, Be2, HF, OH, N2, CO, BF, NO+ and CN− are presented.
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.
Journal ArticleDOI
Molecular multipole moments
TL;DR: In this paper, a review of available information on molecular quadrupole and higher moments is presented and a theorem is proved which shows that only one independent scalar quantity is required to determine a molecular electric multipole tensor of rank p for molecules with an n-fold axis of symmetry where p < n.
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
Electronic Structure of Diatomic Molecules. VII.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the Second‐Row Hydrides, AH
Paul E. Cade,Winifred M. Huo +1 more
TL;DR: In this article, Hartree-Fock wavefunctions are presented for the NaH(X1Σ+), MgH (X2Σ+) and AlH(AlH+), SiH(H2Πr), PH(X3Σ−), SH(X 2Πi), and HCl(X 1 Σ+) molecules.