I am implementing a Hartree-Fock program for my blog. I pulled your program to compare results for electron-electron integrals (I am using a different method of calculating them). Of course I still have issues in the implementation, but anyway, I was looking over your code and noticed:
but then on line 199:
It looks to me as what you intended to have is:
I don't know exactly what Eigsym does, I didn't look into it. I suppose it only solves the ordinary eigenvalue problem (that is, not the generalized one), since you don't pass to it the overlap matrix. I think you should pass the transformed Fock operator to it.
I changed the code and executed it for H2O (not your input file, but a configuration I got from a Mathematica Journal article, which is a little bit different) and the results seem to come out a little better.
The text was updated successfully, but these errors were encountered:
I have compared the results with PyQuante, with the line
I get the following output for the orbitals of H2:
Changing the line to
I have compared these numbers with the result of PyQuante which confirms that the latter is correct and the former is wrong, in line with this issue.