Issues

• Add cache management for _schwarz_screener_cache (unbounded memory growth)

  enhancement
  theochem/gbasis#247 · Filter by author San1357 opened on Mar 13, 2026
  

• [BUG] : Incorrect normalization in screening.py upper bound calculations

  bug
  theochem/gbasis#246 · Filter by author Ao-chuba opened on Mar 13, 2026
  2

• Typo: compute_contraction_upper_bond

  bug
  theochem/gbasis#243 · Filter by author Ao-chuba opened on Mar 9, 2026
  2

• GSoC 2026: Improve performance of 2-electron integrals using screening

  theochem/gbasis#230 · Filter by author PaulWAyers opened on Feb 2, 2026
  5

• WoC: Arbitrary-order Overlap Integrals (and evaluations enabled thereby)

  enhancement
  theochem/gbasis#220 · Filter by author PaulWAyers opened on Dec 1, 2025
  12

  

• [BUG] Electron repulsion energy

  bug
  theochem/gbasis#216 · Filter by author ohzde opened on Oct 8, 2025
  10

  

• [REQUEST] Direct Support for Basis-Set-Exchange

  enhancementgood first issue
  theochem/gbasis#209 · Filter by author PaulWAyers opened on Apr 4, 2025
  11

  

• libcint/gbasis eri tolerance is 1e-4?

  question
  theochem/gbasis#208 · Filter by author NathanGillispie opened on Feb 23, 2025
  1

  

• [REQUEST]Split from_iodata and from_pyscf wrappers into two independent modules

  enhancement
  theochem/gbasis#198 · Filter by author leila-pujal opened on Aug 2, 2024
  2

• [REQUEST] Allow Gbasis to use normalized primitive contraction coefficients

  enhancement
  theochem/gbasis#197 · Filter by author leila-pujal opened on Aug 2, 2024
  4

• [REQUEST] Get pre-commit.ci up and running (without errors)

  enhancement
  theochem/gbasis#192 · Filter by author tovrstra opened on Jul 5, 2024
  11

• [REQUEST] Direct Evaluation of Slater Potential/Force/Hessian and Ehrenfest Force/Hessian

  enhancement
  theochem/gbasis#173 · Filter by author PaulWAyers opened on Apr 17, 2024
  

• [REQUEST] Be Very Clear about Units

  enhancement
  theochem/gbasis#162 · Filter by author PaulWAyers opened on Jan 19, 2024

• Evauation of angular momentum in GBasis vs. Libcint bindings

  enhancementlow priority
  theochem/gbasis#149 · Filter by author msricher opened on Jan 10, 2024
  8

  

• Automatic differentiation to calculate derivatives

  enhancement
  theochem/gbasis#134 · Filter by author leila-pujal opened on Oct 24, 2023
  4

  

• Support for effective core potentials (ECPs)

  enhancementfuture feature
  theochem/gbasis#127 · Filter by author PaulWAyers opened on Feb 1, 2022

• [REQUEST] Utility for computing AO <-> MO transformation matrices

  enhancement
  theochem/gbasis#115 · Filter by author wilhadams opened on Aug 28, 2020
  3

  

• [REQUEST] Calculation of density matrices, and spin density matrices

  enhancement
  theochem/gbasis#101 · Filter by author thomaspigeon opened on Jul 11, 2019
  5