Michelle Richer

Hi, I am working on this here: https://github.com/msricher/iodata/tree/rdms_mo Do you (@PaulWAyers) have an example of the transformation between AO and MO bases?

> Hi @msricher and @leila-pujal although I added the equations to the docstrings from the notes.pdf I had doubts about the correspondence between the formulas and the examples (or the...

> Then shouldn't Term2 on the right-hand-side have a -1 on the numerator? like it had on the left-hand-side. Oh, you're right! I'd think both terms should end up being...

Single P orbital, cartesian ``` GBASIS ( 0, 0): 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j ( 0, 1): 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+1.000000000e+00j ( 0, 2): 0.000000000e+00+0.000000000e+00j, 0.000000000e+00-1.000000000e+00j, 0.000000000e+00+0.000000000e+00j ( 1, 0): 0.000000000e+00+0.000000000e+00j, 0.000000000e+00+0.000000000e+00j, 0.000000000e+00-1.000000000e+00j...

@FarnazH @PaulWAyers @leila-pujal and I have tested the angular momentum integrals using Grid. It seems Gbasis is correct. Now, since I can't find a proper LibCint function to call, in...

I will drop both spherical/cartesian here. CARTESIAN ``` GBASIS ( 0, 0): +0.000000000e+00, +0.000000000e+00, +0.000000000e+00 ( 0, 1): +0.000000000e+00, +0.000000000e+00, +1.000000000e+00 ( 0, 2): +0.000000000e+00, -1.000000000e+00, +0.000000000e+00 ( 1, 0):...

I compiled it the with flag to set PyPzPx.

So I should wrap PySCF, PyCI etc. in order to output an IOData object with the two_rdms["post_scf_[spin_]mo"] field filled? Where should this go?

IOData can already store molecular orbitals. I assume this includes the coefficients (e.g. from a Hartree-Fock computation)? To store (spin-resolved) 1- and 2- RDMs, we need to store the coefficient...

Ok. The convention I gave above isn't standard, and it seems there's no convention. Let's use my convention, then. PyCI already supports it, and everything else can be made to...