Posted by Michal Tarana on February 27, 2006 at 20:42:52:

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