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Open-shell Energy Calculations Using AUHF Reference

input and output for UHF-SCF calculation

input and output for UHF-MP2/UHF-MBPT(2) calculation

input and output for UHF-CCSD calculation

input and output for UHF-CCSD(T) calculation

input and output for UHF-CC3 calculation

input and output for UHF-CCSDT calculation

input and output for UHF-CCSD(T) calculation using partial AO algorithm

input and output for UHF-CCSD(T) calculation using xecc

input and output for UHF-CCSD(T) calculation using xecc together with partial AO algorithm

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Page last modified on January 07, 2023, at 02:40 PM
CFOUR is partially supported by the U.S. National Science Foundation.