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NMR Chemical Shift Calculations

input and output for HF-SCF calculation
input and output for MP2 calculation
input and output for CCSD calculation
input and output for CCSD(T) calculation
input and output for CCSDT calculation

input and output for a large-scale CCSD(T) calculation using AO-based algorithms, the module xecc and a sequential treatment of the magnetic-field perturbation

input and output for a CCSD(T) calculation with frozen-core orbitals

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Page last modified on January 07, 2023, at 02:39 PM
CFOUR is partially supported by the U.S. National Science Foundation.