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Repeated recompilation in jax.grad / jax.value_and_grad with dft.RKS causes severe wall-time blowup.

Status: Open.

#99 In fishjojo/pyscfad;

· wsr1999 opened on Apr 15, 2026

Using pyscfad gto basis in jax models

Status: Open.

#71 In fishjojo/pyscfad;

· CheukHinHoJerry opened on Mar 25, 2025

More general Question regarding EOM-CCSD

Status: Open.

#66 In fishjojo/pyscfad;

· matillda123 opened on Mar 6, 2025

Orbital response for PM localized orbitals does not appear to agree with finite differences

Status: Open.

#59 In fishjojo/pyscfad;

· jonas-greiner opened on Nov 14, 2024

uccsd?

Status: Open.

#56 In fishjojo/pyscfad;

· mkrompiec opened on Nov 10, 2024

Basic DFT and CC examples fail on GPU

Status: Open.

#55 In fishjojo/pyscfad;

· frostedoyster opened on Oct 31, 2024

TDDFT Gradient

Status: Open.

#52 In fishjojo/pyscfad;

· matillda123 opened on Oct 1, 2024

Conversion function between pyscf and pyscfad

Status: Open.

#22 In fishjojo/pyscfad;

· sunqm opened on Mar 12, 2024

OO-CCD

Status: Open.

#20 In fishjojo/pyscfad;

· zww-4855 opened on Nov 16, 2023