Mukherjee, Debashis (1975) Orbital optimisation in single open-shell configurations: a sequential unconstrained minimisation technique International Journal of Quantum Chemistry, 9 (6). pp. 943-949. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560090602
Abstract
A simple algorithm for optimising the orbitals for single open-shell configurations which utilises a sequential unconstrained minimisation technique (SUMT) suggested by Morrison is presented in this paper. As numerical illustrations, the orbitals of the lowest π - π* singlet and triplet (Ms = 0) states of three conjugated hydrocarbons are optimised by the algorithm. The advantages of using the SUMT method are also emphasised.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 21909 |
| Deposited On: | 23 Nov 2010 09:03 |
| Last Modified: | 06 Mar 2011 10:12 |
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