Yes but ... after a few not so mild assumptions, it takes exponential time to solve it. In this case, you need 6 electrons in 2x5 orbitals for the Carbon and 82 electrons and 2x43 orbitals for Bismuth- (perhaps more, I usually work with lighter atom). So now the free parameter are Combinatoric(96,88)~=3E13 and you must construct a matrix of [3E13 x 3E13] and then find the minimal eigenvalue. So you must make a lot of simplifications and more assumptions to get the result before the universe dies.

And this is for a very cold isolated molecule like in this experiment. If you have many moving molecules surrounded by a lot of water molecules at a usual room temperature, it gets much much much worse.