Journal of Chemical Physics, Vol.118, No.11, 4984-4986, 2003
On the dipole moment of the ground state X-3 Delta of iron carbide, FeC
In the light of experimental results on the dipole moment of the FeC X (3)Delta state, we have re-examined our recent theoretical numbers of this property, by increasing our basis set size and calculating also the dipole moment by the finite field method. Our best result is 1.94 D as compared to the experimental value of 2.36 D, signifying that care should be exercised in obtaining one-electron properties even from highly correlated wave functions. (C) 2003 American Institute of Physics.