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Configuration interaction based on constrained density functional theory: A multireference method

โœ Scribed by Wu, Qin; Cheng, Chiao-Lun; Van Voorhis, Troy


Book ID
120518657
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
836 KB
Volume
127
Category
Article
ISSN
0021-9606

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A multireference configuration interacti
โœ Jing Ma; Shuhua Li; Wei Li ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 147 KB

## Abstract A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEPโ€CI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wa