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Examples For The Use Of Additivity Schemes And Basis-set Extrapolations

Single-point energy calculations

input and output for the use of the additivity schemes
input and output for the use of basis-set extrapolations at HF-SCF and CCSD(T)
input and output for the use of basis-set extrapolation at HF-SCF, CCSD(T), and CCSDT
input and output for the use of HF-SCF and CCSD(T) basis-set extrapolation together with core correlation and relativistic corrections

Geometry optimizations

input and output for the use of the additivity scheme
input and output for the use of the basis-set extrapolation at HF-SCF and CCSD(T)

Harmonic frequency calculations

input and output for the use of the additivity scheme

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Page last modified on January 07, 2023, at 03:36 PM
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CFOUR is partially supported by the U.S. National Science Foundation.