Releases v2.10.0
Added
Analytical hessian for vv10 functional
vv10 response contributions in TDDFT
vv10 functionals for GKS
Spin-seperated 4-particle density matrix for FCI
TDDFT with C-PCM/IEF-PCM solvents and the corresponding TDDFT analytic gradients
DFT+U for molecules and a linear-response method for determining U
Add multigrid_numint method to setup the multigrid algorithm in DFT instances.
Frozen orbitals for TDDFT
EE-ADC for spin-conserved electronic excitations
Improved
Checks and warnings for missing ECP input on heavy elements
Auxiliary basis set assignment based on BSE database
Support for user-defined basis set aliases
Multigrid performance for non-orthogonal lattice
Multigrid APIs now follow the NumInt module; multigrid is decoupled from the
The treatment of dimension=0 under PBC; the PBC dimension=0 can be called
Breit and Gaunt integrals for non-hermitian density matrices, supporting the
Low-Memory and Efficient Implementation of RCCSD(T) lambda-equation and RDM Intermediates
Fixes
transform_xc for 6th order XC derivatives
Subgroups of C2h
EXX integral computation in RSH functionals for PBC DFT with AFTDF
Application order of solvent models and density fitting
Slow convergence in GHF SOSCF
Bugs in the geomeTRIC interface: max iteration, convergence check, and non-standard element symbols
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