ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Pinnacle: An approach toward object oriented quantum chemistry (1995)

Windus, Theresa L. ; Pople, John A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 56 (1995), S. 485-495

add to mindlist on the mindlist

Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: This article presents an object orientated approach to the calculation of quantum chemical quantities, specifically Møller-Plesset second- and third-order energies. Blocking and index symmetry is used to take advantage of the sparsity of the data structures. The two main classes, Arrays and BlockArrays, are presented along with a sample code segment. While this code has been specifically used to calculate quantum chemical quantities, the code has been made general enough to be of use in other computational settings. © 1995 John Wiley & Sons, Inc.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560560852

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit