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

Status: Open.

#230 In theochem/gbasis;

· PaulWAyers opened on Feb 2, 2026

GSoC 2026: Better linking between <code>Libcint</code> and <code>GBasis</code>

Status: Open.

#229 In theochem/gbasis;

· PaulWAyers opened on Feb 2, 2026

WoC: 2-electron integrals: better performance and more flexibility

Status: Open.

#221 In theochem/gbasis;

· PaulWAyers opened on Dec 1, 2025

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

enhancementNew feature or requestNew feature or request

Status: Open.

#220 In theochem/gbasis;

· PaulWAyers opened on Dec 1, 2025

[BUG] Electron repulsion energy

bugSomething isn't workingSomething isn't working

Status: Open.

#216 In theochem/gbasis;

· ohzde opened on Oct 8, 2025

[REQUEST] Direct Support for Basis-Set-Exchange

enhancementNew feature or requestNew feature or request

good first issueGood for newcomersGood for newcomers

Status: Open.

#209 In theochem/gbasis;

· PaulWAyers opened on Apr 4, 2025

libcint/gbasis eri tolerance is 1e-4?

questionFurther information is requestedFurther information is requested

Status: Open.

#208 In theochem/gbasis;

· NathanGillispie opened on Feb 23, 2025

[REQUEST]Split <code>from_iodata</code> and <code>from_pyscf</code> wrappers into two independent modules

enhancementNew feature or requestNew feature or request

Status: Open.

#198 In theochem/gbasis;

· leila-pujal opened on Aug 2, 2024

[REQUEST] Allow Gbasis to use normalized primitive contraction coefficients

enhancementNew feature or requestNew feature or request

Status: Open.

#197 In theochem/gbasis;

· leila-pujal opened on Aug 2, 2024

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

enhancementNew feature or requestNew feature or request

Status: Open.

#192 In theochem/gbasis;

· tovrstra opened on Jul 5, 2024

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

enhancementNew feature or requestNew feature or request

Status: Open.

#173 In theochem/gbasis;

· PaulWAyers opened on Apr 17, 2024

[REQUEST] Be Very Clear about Units

enhancementNew feature or requestNew feature or request

Status: Open.

#162 In theochem/gbasis;

· PaulWAyers opened on Jan 19, 2024