๐”– Bobbio Scriptorium
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Direct optimization approach to molecular electron density calculation

โœ Scribed by H. Weinstein; R. Pauncz

Book ID
103009678
Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
564 KB
Volume
14
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A numerical optimization procedure is propoxd for the determination of the molecular chargr: density distribution function, according to a theoretical or experimental model. The mode1 consists of a set of function& of the distribution function, expressed in terns of a set of parameters which also define the motecular ~~~~efunction.

Numericai minimization procedures are uxd to find the set of parameters which satisfy the conditions of the model.

A w&z&ion of the method is prewnted for snail hydride molecules.

๐Ÿ“œ SIMILAR VOLUMES

Frozen density matrix approach for elect
Frozen density matrix approach for electronic structure calculations
โœ Tai-Sung Lee; Weitao Yang ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 151 KB

A frozen density matrix approach for determining local geometry changes of large molecules is proposed based on the density matrix divide-and-conquer method. This approach divides a large molecule into a small active part and the rest as ลฝ . the frozen part. After a single-point self-consistent fiel