I was wondering is there a way whereby the electron densities from Psi4's wave function objects can be fitted to spherical harmonic basis functions and if this could be generalised to other QC methods, DFT, MP2, CCSD(T), etc..., basis sets, and other quantum chemistry tools?
Also, if there's a part of the code that does this, could you kindly point me to it and perhaps give a slight explanation to what is involved in this change of basis?
Thank you.
JoshRackers
commented
2 months ago
I was wondering is there a way whereby the electron densities from Psi4's wave function objects can be fitted to spherical harmonic basis functions and if this could be generalised to other QC methods, DFT, MP2, CCSD(T), etc..., basis sets, and other quantum chemistry tools? Also, if there's a part of the code that does this, could you kindly point me to it and perhaps give a slight explanation to what is involved in this change of basis? Thank you.