Distributed gaussian basis sets: A comparison with finite difference hartree-fock calculations for potential energy curves of H2, LiH and BH

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 41, Issue 20, 2008, Pages

  Glushkov, V N ^a   Kobus, J ^b   Wilson, S ^c  

^a OLES HONCHAR DNIPRO NATIONAL UNIVERSITY   (Ukraine)

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^c UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; GROUND STATE; LITHIUM ALLOYS; MOLECULAR ORBITALS; MOLECULAR PHYSICS; MOLECULES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; TRELLIS CODES;

ANHARMONIC MODELS; BASIS FUNCTIONS; BASIS SETS; DIATOMIC SYSTEMS; ELECTRONIC ENERGIES; EQUILIBRIUM GEOMETRIES; EXPECTATION VALUES; FINITE DIFFERENCES; GAUSSIAN BASIS SETS; GAUSSIAN FUNCTIONS; POTENTIAL ENERGY CURVES; WORK SUPPORTS;

SURFACE STRUCTURE;

EID: 58149306144     PISSN: 09534075     EISSN: 13616455     Source Type: Journal    
DOI: 10.1088/0953-4075/41/20/205102     Document Type: Article

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