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Linear-And Quadratic Response Properties

Linear- and quadratic response properties (e.g., static and frequency-dependent polarizabilities and hyperpolarizabilities) can be computed in the framework of response theory for CCSD (RHF and UHF) and CC3 (RHF only). Calculations at CCSDT, CCSDTQ, ... up to FCI are possible using the interface to the MRCC package of M. Kállay.

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Page last modified on January 15, 2009, at 08:14 PM
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CFOUR is partially supported by the U.S. National Science Foundation.