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Open-shell Energy Calculations Using AROHF Referenceinput and output for ROHF-SCF calculation input and output for ROHF-MP2/ROHF-MBPT(2) calculation with semi-canonical ROHF orbitals input and output for ROHF-MP2/ROHF-MBPT(2) calculation with standard ROHF orbitals input and output for ROHF-MP4/ROHF-MBPT(4) calculation with semi-canonical ROHF orbitals input and output for ROHF-CCSD calculation input and output for ROHF-CCSD(T) calculation input and output for ROHF-CCSDT calculation input and output for ROHF-CCSD calculation using partial AO algorithms. input and output for ROHF-CCSD(T) calculation using partial AO algorithms. input and output for ROHF-CCSD(T) calculation using xecc together with partial AO algorithms. input and output for ROHF-CCSD(T) calculation with frozen-core orbitals |
CFOUR is partially supported by the U.S. National Science Foundation.