Ionization and excitation energies in CuCl and NiO within different embedding schemes

Journal of Molecular Structure: THEOCHEM

Volumn 458, Issue 1-2, 1998, Pages 53-60

  De Graaf, Coen ^a   Sousa, Carmen ^a,b   Broer, Ria ^a  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

CASSCF CASPT2; Embedded clusters; Ionization energies; Local excitations

Indexed keywords

COPPER CHLORIDE; NICKEL; NICKEL MONOXIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CRYSTAL; EMBEDDING; ENERGY; IONIZATION;

EID: 0032506846     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00348-0     Document Type: Article

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