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GPU4PySCF v0.4.3 release
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@wxj6000 wxj6000 released this 30 Jul 03:17
· 325 commits to master since this release
v0.4.3
fc8d46b

Features

  • Density Fitting SCF, Gradient, and Hessian
  • DFT with CUDA LibXC
  • LDA, GGA, mGGA without density laplacian, hybrid, and range-separated functionals
  • Dispersion corrections with D3 and D4
  • VV10 and its gradient on GPU

Improvements

  • Support g orbitals for 4-center integrals
  • SCF and DIIS on GPU, reduce data transfer
  • Improved the efficiency of 4-center integral kernels
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