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First-order Property Calculations

input and output for the calculation of first-order properties at RHF-SCF level
input and output for the calculation of first-order properties at RHF-MP2 level
input and output for the calculation of first-order properties at RHF-CCSD(T) level
input and output for the calculation of first-order properties at RHF-CCSD level without consideration of orbital relaxation

input and output for the calculation of first-order properties at RHF-CCSD(T) level using the CC module xecc and AO-based algorithms (intended for large-scale calculations)

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Page last modified on June 16, 2014, at 03:35 PM
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CFOUR is partially supported by the U.S. National Science Foundation.