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Commits on Aug 11, 2025

• use approximated S_abs (#2913)

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  mcocdawc

  authored
  a0ad8c5

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• Improve performance of PM localization with Becke charges (#2923)

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  jonas-greiner

  and

  sunqm

  authored
  5a2804b

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Commits on Aug 2, 2025

• [FEATURE TRANSFER] Transfer MC-PDFT from PySCF-Forge (2/2) (#2908)

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  MatthewRHermes

  and

  sunqm

  authored
  0c5aeb1

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Commits on Jul 31, 2025

• Better DFR/UMP2 support for PBC mf

  

  hongzhouye

  authored and

  sunqm

  committed
  71aff57

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Commits on Jul 28, 2025

• [FEATURE TRANSFER debug] Clean up mcpdft paths (#2907)

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  MatthewRHermes

  authored
  68146a6

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Commits on Jul 27, 2025

• Implementation of Fixed-Size APC (#2023)

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  dking072

  and

  Daniel King

  authored
  36d792e

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Commits on Jul 23, 2025

• Release 2.10 (#2889)

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  sunqm

  authored
  795f961

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Commits on Jul 22, 2025

• Multigrid API updates (#2890)

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  sunqm

  authored
  802cd37

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• Fix a bug in KUKS+U linear-response U method

  sunqm

  committed
  bbd9a13

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• Lattice sum range check (#2903)

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  sunqm

  authored
  c749f84

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Commits on Jul 20, 2025

• [FEATURE TRANSFER] Transfer MC-PDFT from PySCF-Forge (1/2) (#2898)

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  MatthewRHermes

  authored
  f36f0cc

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• Molecular ADC for electronic excitations (EE-ADC) (#2893)

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  37 peopleauthored
  31ff1e3

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• Copy mol.stdout over during conc_mol()

  

  henryw7

  authored and

  sunqm

  committed
  51162b3

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• Quadrature weights may in some cases be negative, so they should not be included in the absolute value.

  

  susilehtola

  authored and

  sunqm

  committed
  3cb5a17

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Commits on Jul 14, 2025

• Fix bse ECP interface (fix #2880)

  sunqm

  committed
  265bb15

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Commits on Jul 12, 2025

• Add frozen orbital support for tdscf (#2886)

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  tberkel

  and

  sunqm

  authored
  8b15000

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• Add NLC response function for GKS (fix #2863)

  sunqm

  committed
  a96e3a7

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• Enable hermi=0 for Breit and Gaunt JK integrals

  sunqm

  committed
  efff90f

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• Fix truncated Coulomb potential for 0-dimension cell (#2850)

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  sunqm

  authored
  725838a

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Commits on Jul 11, 2025

• Fix S_abs example (#2892)

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  mcocdawc

  authored
  a508702

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• Low-Memory and Efficient Implementation of RCCSD(T) lambda-equation and RDM Intermediates (#2891)

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  jinyuchem

  authored
  c57bdc8

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Commits on Jul 10, 2025

• fix multigrid dft gradient for no pseudo potential (#2883)

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  fishjojo

  and

  sunqm

  authored
  190642a

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Commits on Jul 8, 2025

• make CASCI flags consistent with CASSCF (#2887)

  jeanwsr

  authored
  9eb16fd

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Commits on Jul 5, 2025

• use atom_pure_symbol for geometric elem (#2885)

  jeanwsr

  authored
  b6b43c7

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Commits on Jul 4, 2025

• Add an example for #2805 (#2825)

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  sunqm

  authored
  265b98b

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• Copy ECPs to ma-def2-xzvp sets (#2873)

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  DerkKooi

  authored
  a2c0c79

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• Coerce numpy.int64 value to int where necessary (#2884)

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  applePrincess

  and

  sunqm

  authored
  5173902

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• DFT+U for molecules (#2835)

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  sunqm

  authored
  7afe116

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Commits on Jun 16, 2025

• Fix convergence check in geometric interface (fix #2811) (#2855)

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  sunqm

  authored
  1427565

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• API cleanup and updates (#2814)

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  sunqm

  authored
  e4f742b

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• Fix issue #2856 by taking real part of subspace matrices (#2857)

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  xubwa

  and

  sunqm

  authored
  f0ae72f

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Commits on Jun 14, 2025

• Solvent model cleanup (#2843)

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  sunqm

  authored
  b6a639c

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• Update geomeTRIC interface (#2824)

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  sunqm

  authored
  708a88f

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Commits on Jun 13, 2025

• remove help-dummy.o

  

  jeanwsr

  authored and

  sunqm

  committed
  58598b3

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Commits on Jun 12, 2025

• fix input atom with zmat file (#2849)

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  jeanwsr

  authored
  e1797ee

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