Alternative approaches to orbital optimisation in first row transition metal systems
Two new methods to aid in the calculation of ab initio energies are presented. The first method sets out to change the way that systems that have multiple elements that would benefit from a multireference treatment are handled. The method proposes splitting the system into multiple small active spac...
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University of Warwick
2015
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.714861 |