Electric properties of diatomic molecules: A comparison of finite basis set and finite difference Hartree-Fock calculations

Journal of Computational Methods in Sciences and Engineering

Volumn 4, Issue 4, 2004, Pages 611-640

  Kobus, J ^a   Moncrieff, D ^b   Wilson, S ^c  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^b FLORIDA STATE UNIVERSITY   (United States)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

algebraic approximation; basis set truncation error; evenered basis set; finite difference; Hartree fock; hyperpolarizability; multipole moment; polarizability

Indexed keywords

ALGEBRA; ERROR ANALYSIS; FINITE DIFFERENCE METHOD; MOLECULES; POLARIZATION;

ALGEBRAIC APPROXIMATION; BASIS SETS; HARTREE-FOCK; HYPER-POLARIZABILITY; MULTIPOLE MOMENTS; POLARIZABILITIES; TRUNCATION ERRORS;

HARTREE APPROXIMATION;

EID: 84948649768     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2004-4407     Document Type: Article

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