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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 5-7: A Special Issue in Honour of Professor Michael Albert Robb
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Original Articles

A priori complete active space self consistent field localized orbitals: an application on linear polyenes

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Pages 691-700 | Received 02 Apr 2005, Accepted 04 May 2005, Published online: 21 Feb 2007

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