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Pinnacle: An approach toward object oriented quantum chemistry
Author(s) -
Windus Theresa L.,
Pople John A.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560852
Subject(s) - code (set theory) , object (grammar) , quantum , quantum chemical , quantum chemistry , symmetry (geometry) , computer science , theoretical physics , physics , statistical physics , computational science , quantum mechanics , mathematics , programming language , geometry , molecule , artificial intelligence , supramolecular chemistry , set (abstract data type)
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.