Issues

• Nonlinear least squares solver

  theochem/PyCI#107 · Filter by author PaulWAyers opened on Jul 10, 2025

• Dealing with Spin

  good first issuehelp wanted
  theochem/PyCI#106 · Filter by author PaulWAyers opened on May 6, 2025
  5

• Add PyCI paper citation to Web Site and "readme" on the GitHub.

  theochem/PyCI#94 · Filter by author PaulWAyers opened on Feb 3, 2025
  

• Dependecies in installation tutorial

  theochem/PyCI#86 · Filter by author JoPuli opened on Dec 12, 2024
  

• Purification of 2-body DMs

  theochem/PyCI#84 · Filter by author ghb24 opened on Dec 5, 2024
  2

• Incorrect Variable Name nword2 Instead of nword in GenCIWfn Constructor

  theochem/PyCI#82 · Filter by author q-pratz-chem opened on Nov 12, 2024
  1

• Add Jacobi-Davidson Solver (and shift-invert mode?)

  theochem/PyCI#73 · Filter by author PaulWAyers opened on Aug 18, 2024
  

• Implement CIPSI as an alternative to HCI/GKCI

  theochem/PyCI#72 · Filter by author PaulWAyers opened on Aug 18, 2024
  

• Automatic Determination of Number of Orbital Nodes (for GKCI)

  theochem/PyCI#71 · Filter by author PaulWAyers opened on Jul 8, 2024
  1

• FanPT (Perturbation Theory for Parameterized Projected Schrodinger Equation)

  theochem/PyCI#62 · Filter by author PaulWAyers opened on May 7, 2024
  4

  

• Stabilize code and release new version in accordance with paper release and the end of the course

  theochem/PyCI#60 · Filter by author msricher opened on May 3, 2024

• cyclic Dykstra

  theochem/PyCI#53 · Filter by author RichRick1 opened on Apr 24, 2024

• von Neumann cyclic permutation

  theochem/PyCI#51 · Filter by author RichRick1 opened on Apr 24, 2024
  

• Closest N-representable Density Matrix (Semidefinite and Equality Constraints)

  theochem/PyCI#46 · Filter by author AlexandreDeCamargo opened on Apr 24, 2024
  1

• pCCDS Overlap Derivatives

  theochem/PyCI#42 · Filter by author carlosevmoura opened on Apr 19, 2024
  1

• Orbital (Local) Optimization

  theochem/PyCI#30 · Filter by author PaulWAyers opened on Mar 28, 2024

• Notebooks

  theochem/PyCI#6 · Filter by author msricher opened on Oct 4, 2023
  1