Multipole electric moments and higher polarizabilities of molecules: Methodology and some results of ab initio calculations

The technique of calculation of electric multipole moments and higher molecular polarizabilities is described. With the help of high-level ab initio methods (R)CCSD(T) and CCSD(T) with different aug-ccVXZ basis sets (X = Q , 5) dipole, quadrupole, octupole, hexadecapole moments and dipole, dipole-quadrupole, dipole-octupole, quadrupole-quadrupole polarizabilities of H 2 , O 2 , N 2 , CO 2 , CO, CN, HCl, HCN, NaCl, OH, N 2 H + , CH 4 , and H 2 O molecules have been calculated.