Issues

• CC2 calculated S1 and T1 excited energy

  psi4/psi4numpy#140 · Filter by author andyW296 opened on Dec 6, 2025

• Broken example: Fitting Lennard-Jones Parameters from Potential Energy Scan

  psi4/psi4numpy#139 · Filter by author KonstantinUshenin opened on Jan 29, 2024
  1

• ordering of angular moment-indexed basis functions in psi4

  psi4/psi4numpy#134 · Filter by author linminhtoo opened on Mar 6, 2023
  2

• Tutorial 4a_Grids for different molecular symmetries

  psi4/psi4numpy#130 · Filter by author samusake opened on Oct 13, 2022

• reference of code block in psi4numpy/coupled_cluster/RHF/helper_cceom

  psi4/psi4numpy#129 · Filter by author DavidGoing opened on Sep 29, 2022
  5

• Numpy implementation of b3lyp

  psi4/psi4numpy#127 · Filter by author alexm-gc opened on Aug 31, 2022
  2

• Question in code performance

  psi4/psi4numpy#124 · Filter by author Kee-Wang opened on May 23, 2022
  2

• obtaining

  psi4/psi4numpy#80 · Filter by author loriab opened on Jun 1, 2019

• Why no more updates?

  psi4/psi4numpy#75 · Filter by author rtransformation opened on Apr 1, 2019
  3

• spin-orbital MO antisymmetrized integrals ordering

  psi4/psi4numpy#64 · Filter by author tylertak opened on Aug 17, 2018
  1

• SCF Gradients for DF JK types

  psi4/psi4numpy#61 · Filter by author dgasmith opened on Jun 14, 2018