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Examples For Calculating Vibrationally Averaged Properties

input and output for a HF/SCF calculation of vibrationally averaged dipole moment for H2O
input and output for a HF/SCF calculation of vibrationally averaged dipole moment for PH3

input and output for a HF/SCF calculation of vibrationally averaged polarizability tensor for H2O
input and output for a HF/SCF calculation of vibrationally averaged polarizability tensor for PH3
input and output for a HF/SCF calculation of vibrationally averaged polarizability tensor for CH4

input and output for a HF/SCF calculation of vibrationally averaged NMR shieldings for H2O
input and output for a HF/SCF calculation of vibrationally averaged NMR shieldings for PH3
input and output for a HF/SCF calculation of vibrationally averaged NMR shieldings for CH4

input and output for a HF/SCF calculation of vibrationally averaged NMR shieldings and spin-rotation constants for H2O
input and output for a HF/SCF calculation of vibrationally averaged NMR shieldings and spin-rotation constants for PH3
input and output for a HF/SCF calculation of vibrationally averaged NMR shieldings and spin-rotation constants for CH4

input and output for a HF/SCF calculation of vibrationally averaged J(FC) couplings for H2O
input and output for a HF/SCF calculation of vibrationally averaged J(FC) couplings for PH3
input and output for a HF/SCF calculation of vibrationally averaged J(FC) couplings for CH4

input and output for a HF/SCF calculation of vibrationally averaged J(SD) couplings for H2O
input and output for a HF/SCF calculation of vibrationally averaged J(SD) couplings for PH3
input and output for a HF/SCF calculation of vibrationally averaged J(SD) couplings for CH4

input and output for a HF/SCF calculation of vibrationally averaged J(SO) couplings for H2O
input and output for a HF/SCF calculation of vibrationally averaged J(SO) couplings for PH3
input and output for a HF/SCF calculation of vibrationally averaged J(SO) couplings for CH4

input and output for a HF/SCF calculation of vibrationally averaged dipolar couplings for H2O
input and output for a HF/SCF calculation of vibrationally averaged dipolar couplings for PH3
input and output for a HF/SCF calculation of vibrationally averaged dipolar couplings for CH4

input and output for a HF/SCF calculation of the vibrationally averaged magnetizability for H2O
input and output for a HF/SCF calculation of the vibrationally averaged magnetizability tensor for PH3
input and output for a HF/SCF calculation of the vibrationally averaged magnetizability tensor for CH4

input and output for a HF/SCF calculation of vibrationally averaged electric field gradients for H2O
input and output for a HF/SCF calculation of vibrationally averaged electric field gradients for PH3
input and output for a HF/SCF calculation of vibrationally averaged electric field gradients for CH4

input and output for a HF/SCF calculation of vibrationally averaged quadrupole tensors for H2O
input and output for a HF/SCF calculation of vibrationally averaged quadrupole tensors for PH3
input and output for a HF/SCF calculation of vibrationally averaged quadrupole tensors for CH4

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Page last modified on December 01, 2010, at 11:09 AM
This page has been visited 102 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.