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Examples For Excited-state Calculations

Calculation of vertical excitation energies (single-point calculations)

input and output for a CIS calculation

input and output for a CIS(D) calculation

input and output for a EOM-CC2/CC2-LR calculation

input and output for a EOM-CCSD(2) calculation

input and output for a EOM-CCSD/CCSD-LR calculation

input and output for a EOM-CC3/CC3-LR calculation

input and output for a EOM-CCSDT-3/CCSDT-3-LR calculation

input and output for a EOM-CCSD/CCSD-LR calculations involving triplet excited states

input and output for a EOM-CCSD/CCSD-LR calculation for an open-shell molecule

Additional calculation of transition moments

input and output for a EOM-CCSD/CCSD-LR calculation

Geometry optimization for electronically excited states

input and output for a CIS geometry optimization

input and output for a CIS(D) geometry optimization

input and output for a EOM-CC2/CC2-LR geometry optimization

input and output for a EOM-CCSD/CCSD-LR geometry optimization

Harmomic-frequency calculation for electronically excited states using finite differences for analytically evaluated forces

input and output for a EOM-CCSD/CCSD-LR harmonic frequency calculation

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Page last modified on December 01, 2010, at 11:19 AM
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CFOUR is partially supported by the U.S. National Science Foundation.