A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
A new method is described for the calculation of molecular vibrational partition functions and thermal effects on molecular properties including an explicit account of anharmonicity. The approach is based on the vibrational self-consistent-field method. Partition functions and thermal averages of the energies calculated with the new method are generally in good agreement with the result of more ac