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15 Open 46 Closed
15 Open 46 Closed
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Issues list

libcint/gbasis eri tolerance is 1e-4? question Further information is requested
#208 opened Feb 23, 2025 by NathanGillispie
@msricher
1
GSoc 2025: Improve Performance Using Screening gsoc Possible Google Summer of Code Project
#207 opened Feb 14, 2025 by PaulWAyers
3
[REQUEST] Add journal citation to web page enhancement New feature or request
#206 opened Feb 4, 2025 by PaulWAyers
@leila-pujal @marco-2023
[REQUEST]Split from_iodata and from_pyscf wrappers into two independent modules enhancement New feature or request
#198 opened Aug 2, 2024 by leila-pujal
[REQUEST] Allow Gbasis to use normalized primitive contraction coefficients enhancement New feature or request
#197 opened Aug 2, 2024 by leila-pujal
1
[REQUEST] Get pre-commit.ci up and running (without errors) enhancement New feature or request
#192 opened Jul 5, 2024 by tovrstra
8
GSoC 2025: Arbitrary-order Overlap Integrals (and evaluations enabled thereby) enhancement New feature or request gsoc Possible Google Summer of Code Project
#183 opened May 17, 2024 by PaulWAyers
[REQUEST] Direct Evaluation of Slater Potential/Force/Hessian and Ehrenfest Force/Hessian enhancement New feature or request
#173 opened Apr 17, 2024 by PaulWAyers
@PaulWAyers
[REQUEST] Be Very Clear about Units enhancement New feature or request
#162 opened Jan 19, 2024 by PaulWAyers
Evauation of angular momentum in GBasis vs. Libcint bindings enhancement New feature or request low priority Low priority issue
#149 opened Jan 10, 2024 by msricher
8
Automatic differentiation to calculate derivatives enhancement New feature or request
#134 opened Oct 24, 2023 by leila-pujal
@RichRick1
4
Support for effective core potentials (ECPs) enhancement New feature or request future feature New feature that is coming soon
#127 opened Feb 1, 2022 by PaulWAyers
[BUG] Big memory usage for density evaluation bug Something isn't working enhancement New feature or request
#121 opened Jul 9, 2021 by leila-pujal
@msricher @leila-pujal
26
[REQUEST] Utility for computing AO <-> MO transformation matrices enhancement New feature or request
#115 opened Aug 28, 2020 by wilhadams
@leila-pujal @marco-2023
3
[REQUEST] Calculation of density matrices, and spin density matrices enhancement New feature or request
#101 opened Jul 11, 2019 by thomaspigeon
5
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