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Geometry Optimizations Based On Analytic Gradients

input and output for geometry optimization at HF-SCF level
input and output for geometry optimization at MP2 level
input and output for geometry optimization at CCSD(T) level
input and output for geometry optimization at CCSD(T) level using partial AO algorithms and the modules 'xecc and xlcc''
input and output for geometry optimization at CCSD(T) level with frozen-core orbitals

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Page last modified on November 29, 2010, at 04:19 PM
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CFOUR is partially supported by the U.S. National Science Foundation.