Quante.jl

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Hartree-Fock as function minimization

2

Rather than jump straight to CI, maybe it's more interesting to explore lower-hanging fruit: The possibility of framing the Hartree-Fock approximation not as a matrix eigenvalue problem, but as a...

mszep

Required for CI:- - [ ] Transform 2e integrals from atomic basis to molecular orbitals (N^5 process is done naively). - [ ] Matrix elements between Slater determinants. Either via...

jarvist

Intent is to use -> https://github.com/Jutho/TensorOperations.jl An interesting approximate algorithm here: https://arxiv.org/abs/1708.02674 The granddaddy is the TCE, as used in NWCHEM: http://www.csc.lsu.edu/~gb/TCE/ https://doi.org/10.1080/00268970500275780 - it's a DSL written for tensor...

jarvist

CCSD via explicit for-loops

1

see Psi4Numpy https://github.com/psi4/psi4numpy/blob/master/Coupled-Cluster/CCSD.py

jarvist