An SCF calculation of the derivatives of the multipole moments and polarizabilities of formaldehyde

Abstract

The components of the dipole moment 𝛍, quadrupole moment 𝛉, dipole polarizability α, dipole-quadrupole polarizability A and first hyperpolarizability β of the formaldehyde molecule have been calculated as functions of nuclear coordinates with an accurate SCF wavefunction. Calculation of derivatives of these properties subject to the Eckart conditions is discussed.