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Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B by Remigio Cabrera-Trujillo, John R. Sabin

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Chapter Six

Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure

César X. Almora-Díaza,*; Herzain I. Rivera-Arrietab,*; Carlos F. Bungec,*,1    * Instituto de Física, Universidad Nacional Autónoma de México, México, México1 Corresponding author: email address: bunge@fisica.unam.mxa Conacyt fellowship 216080b Conacyt fellowship 259568c Conacyt grant 44363-F

Abstract

Recent progress in selected configuration interaction (CI) with truncation energy error (SCI-TEE) is discussed together with applications. In molecular CI, we take up (i) preselection of huge numbers of configurations and sensitivity analyses, (ii) highlights of SCI-TEE applied to H2O ground state, and (iii) symmetric dissociation of H ...

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