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A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials

โœ Scribed by Fabienne Alary; Romuald Poteau; Jean-Louis Heully; Jean-Claude Barthelat; Jean-Pierre Daudey


Book ID
105886854
Publisher
Springer
Year
2000
Tongue
English
Weight
129 KB
Volume
104
Category
Article
ISSN
1432-2234

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Ab initio compact group model potentials
โœ Cruz Hern๏ฟฝndez, Norge; Sanz, Javier Fdez. ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 266 KB ๐Ÿ‘ 2 views

A method for the determination of ab initio group model potentials within the HartreeแސFock framework is reported. Following the theory of separability of many electron systems, a new way to incorporate the effect of complete chemical entities by means of polycenter compact model potentials is presen