Interelectronic moments of atoms in position and momentum spaces
Related Articles
- Near Hartree–Fock quality GTO basis sets for the second-row atoms. Partridge, Harry // Journal of Chemical Physics;12/1/1987, Vol. 87 Issue 11, p6643
Energy optimized, near Hartree–Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are reported for the ground states of the second-row atoms and for Na (2P), Na+, Na-, Mg (3P), P-, S-, and Cl-. In addition, optimized supplementary functions are given for the ground...
- Near Hartree–Fock quality GTO basis sets for the first- and third-row atoms. Partridge, Harry // Journal of Chemical Physics;1/15/1989, Vol. 90 Issue 2, p1043
Energy-optimized, near Hartree–Fock quality GTO basis sets are reported for the first-row (Li to Ne) and third-row (K to Kr) atoms. The most accurate basis sets reported for the first row are (18s13p) sets which are within 4 μEH of the numerical Hartree–Fock (NHF) results. For B...
- A unitary group formulation of the complete active space configuration interaction method. I. General formalism. Gould, M. D.; Chandler, G. S. // Journal of Chemical Physics;4/1/1989, Vol. 90 Issue 7, p3680
A group theoretical formulation of the complete active space CI (CASCI) method is presented based on the subgroup chain U(n=n1+n2)[contains]U(n1)×U(n2), where n1 is the number of active orbitals and n2 the number of external orbitals. The internal-external factorization of the U(n) generator...
- Finite-element multiconfiguration Hartree–Fock calculations on the excitation energies and the ionization potential of oxygen. Sundholm, Dage; Olsen, Jeppe; Alexander, S. A. // Journal of Chemical Physics;4/1/1992, Vol. 96 Issue 7, p5229
The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen cation have been studied using large numerical multiconfiguration Hartree–Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and...
- Charge renormalization at the large-D limit for N-electron atoms and weakly bound systems. Kais, S.; Bleil, R. // Journal of Chemical Physics;5/15/1995, Vol. 102 Issue 19, p7472
We develop a systematic way to determine an effective nuclear charge ZRD such that the Hartree–Fock results will be significantly closer to the exact energies by utilizing the analytically known large-D limit energies. This method yields an expansion for the effective nuclear charge in...
- Relation between the Z-1 type expansion of the total energy of isoelectronic atoms and the many-electron theory on the electron correlation by Sinanogˇlu. Anno, Tosinobu; Teruya, Hirohide // Journal of Chemical Physics;7/1/1987, Vol. 87 Issue 1, p381
By applying the economical formula for the total energies of isoelectronic atoms presented by the present authors [J. Chem. Phys. 84, 6895 (1986)] to both the nonrelativistic exact energy and the Hartree–Fock energy, an expression of the Z-1 expansion type for the correlation energy is...
- Accurate universal Gaussian basis set for all atoms of the Periodic Table. de Castro, E.V.R.; Jorge, F.E. // Journal of Chemical Physics;4/1/1998, Vol. 108 Issue 13, p5225
Focuses on the application of discretized generator coordinate Hartree-Fock method to generate a universal Gaussian basis set for atoms from hydrogen and lawrencium. Derivation of ground state energy values; Determination of basic function exponents; Integration of GWHF equations through...
- Localized and canonical atomic orbitals in self-interaction corrected local density functional approximation. Pederson, Mark R.; Lin, Chun C. // Journal of Chemical Physics;2/1/1988, Vol. 88 Issue 3, p1807
The self-interaction corrected (SIC) version of the local spin density (LSD) approximation has been applied to the first two rows of the periodic table with particular emphasis on local orbital choice. These are the first SIC–LSD calculations for atomic systems that account for all...
- Correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree-Fock... Reinhardt, P.; Malrieu, J.-P. // Journal of Chemical Physics;1/8/1999, Vol. 110 Issue 2, p755
Determines correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree-Fock solutions in a model delocalized one-dimensional system. Finite gap at the Fermi level exhibited by the symmetry-broken solutions; Extrapolation of the gap for symmetry-adapted solutions.
