SCF MO normalization

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hello, : ^^^^^^ : I am writing an application producing MOs in the form of linear combination of cartesian gaussians. : First of all, I would like to ensure whether the MOs are normalized to the unity, it means whether the coefficients in the ScfOrb file include the normalization. : Then, is anybody able to say whether my angular part of the gaussians are correct? I am using these angular functions: : 1s=sqrt(1/(4*pi)) : 2px=sqrt(3/(4*pi))*(x/r) : 2py=sqrt(3/(4*pi))*(y/r) : 2pz=sqrt(3/(4*pi))*(z/r) : 3d0=sqrt(1/4d0)*sqrt(5/(4*pi))*(2*z**2-x**2-y**2)/r**2 : 3d1+=sqrt(3/2d0)*sqrt(5/(4*pi))*sqrt(2d0)*x*z/r**2 : 3d1-=sqrt(3/2d0)*sqrt(5/(4*pi))*sqrt(2d0)*y*z/r**2 : 3d2-=sqrt(3/8d0)*sqrt(5/(4*pi))*sqrt(2d0)*2*x*y/r**2 : 3d2+=sqrt(3/8d0)*sqrt(5/(4*pi))*sqrt(2d0)*(x**2-y**2)/r**2 : Has anybody some experience with this? Thank you in advance. : Michal Tarana