Issues

• TDDFT/TDA nuclear gradients are wrong with ECPs: the ECP-centre term is broadcast onto every atom

  pyscf/gpu4pyscf#969 · Filter by author michalkrompiec opened on Oct 16, 2026
  1

• DF-RKS returns wrong energies (+59816 Ha, no exception) when run under a non-blocking CuPy stream — v1.8.1, standalone reproducer

  pyscf/gpu4pyscf#893 · Filter by author chris-lee-mc opened on Sep 3, 2026
  2

  

• CuTensor bug with cutensor-cu12==2.7.0 when running UKS density fitting hessian

  pyscf/gpu4pyscf#850 · Filter by author henryw7 opened on Aug 11, 2026

• Molecular DF (.density_fit()) fails in cart2sph for lanthanide basis sets with g functions (auxbasis reaches l=8) — molecular analogue of #761

  pyscf/gpu4pyscf#811 · Filter by author rhjvanworkum opened on Jul 3, 2026
  1

• Inconsistent energy and grad/forces for different GPU4PySCF versions

  pyscf/gpu4pyscf#754 · Filter by author TimotheMelin opened on May 7, 2026
  7

• TDDFT analytical gradient with large basis set not matching numerical gradient

  pyscf/gpu4pyscf#670 · Filter by author henryw7 opened on Feb 28, 2026

• Is it possible to manger GPU memory usage in MP2 to prevent crashes?

  pyscf/gpu4pyscf#620 · Filter by author udlich opened on Jan 4, 2026

• Succesfully compiled on RTX 5070 Ti (Blackwell) with CUDA 13.0

  pyscf/gpu4pyscf#618 · Filter by author Yoik opened on Dec 29, 2025

• Choose which GPU to use on a multi-GPU system

  feature request
  pyscf/gpu4pyscf#435 · Filter by author tvogels opened on Jun 23, 2025
  5

  

• Scanner for QMMMSCF

  pyscf/gpu4pyscf#358 · Filter by author wuchiz opened on Mar 19, 2025
  11

  

• Some issues while using gpu4pyscf.properties.polarizability.

  pyscf/gpu4pyscf#321 · Filter by author JeongheonSeok opened on Jan 31, 2025
  2

  

• Support for AMD GPUs

  feature request
  pyscf/gpu4pyscf#215 · Filter by author awvwgk opened on Sep 26, 2024
  2

  

• Benchmark on a10g and h100

  pyscf/gpu4pyscf#168 · Filter by author AlexanderMath opened on Jun 18, 2024
  6

• Issue with QM Calculations Terminating Prematurely When Assigned to Individual GPUs

  pyscf/gpu4pyscf#154 · Filter by author ORCAaAaA-ui opened on May 15, 2024
  3