Vibrational Frequencies Convergence

As examples of molecular properties we will look at how the dipole moment and harmonic vibrational frequencies converge as a function of level of theory. 

Dipole Moment Convergence As examples of molecular properties we will look at how the dipole moment and harmonic vibrational frequencies converge as a function of level of theory. functions. This illustrates that care must be taken when calculating properties other than the total energy, as standard basis sets may not be able to describe important aspects of the wave function. The HF dipole moment is too large, which is quite general, as the HF wave function... 

VIBRATIONAL FREQUENCIES CONVERGENCE Table 11.11 H2O dipole moment (Debye) as a function of 271... 

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