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Numerical Calculation Of Harmonic Vibrational Frequencies

input and output for the calculation of harmonic vibrational frequencies at the RHF-SCF level
input and output for the calculation of harmonic vibrational frequencies at the RHF-MP2 level
input and output for the calculation of harmonic vibrational frequencies at the RHF-CCSD level
input and output for the calculation of harmonic vibrational frequencies at the RHF-CCSD(T) level
input and output for the calculation of harmonic vibrational frequencies at the RHF-CCSDT level
input and output for the calculation of harmonic vibrational frequencies at the RHF-CCSD(T) level using the frozen-core approximation

input and output for the calculation of harmonic vibrational frequencies at the UHF-SCF level
input and output for the calculation of harmonic vibrational frequencies at the UHF-MP2 level
input and output for the calculation of harmonic vibrational frequencies at the UHF-CCSD level
input and output for the calculation of harmonic vibrational frequencies at the UHF-CCSD(T) level
input and output for the calculation of harmonic vibrational frequencies at the UHF-CCSD(T) level using the frozen-core approximation

input and output for the calculation of harmonic vibrational frequencies at the ROHF-SCF level
input and output for the calculation of harmonic vibrational frequencies at the ROHF-MP2 level
input and output for the calculation of harmonic vibrational frequencies at the ROHF-CCSD level
input and output for the calculation of harmonic vibrational frequencies at the ROHF-CCSD(T) level
input and output for the calculation of harmonic vibrational frequencies at the ROHF-CCSD(T) level using the frozen-core approximation

input and output for the calculation of harmonic vibrational frequencies at the RHF-CCSD level using just single-point energies

input and output for the calculation of harmonic vibrational frequencies of A symmetry at the RHF-CCSD level for H2O2 (C2 symmetry)

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Page last modified on June 02, 2012, at 07:26 PM
This page has been visited 9 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.