I just got a program called Orbital Viewer at http://www.orbitals.com/orb/ov.htm. It says that it can make simulations of molecules but I can't seem to get them to work. If anyone can help me that would be great.

What exactly is the problem. I got it downloaded and installed even though im windows 7 64 bit which didnt appear to support it. I can get it running and can get a basic s orbital up that i can seemingly change by putting in new values etc. but havent spent too much time looking around. Not really sure how i can help at the moment though mate.

I can't set up molecular orbitals

i think all you an do is superimpose orbitals. for instance if you put an s-orbital in the same place as a p-orbital, you get an sp orbital. i guess ideally you would alter the factor for each by half to keep the scale correct