v1.4.1

• New Features
  • Analytical hessian for VV10 functionals
  • DFT polarizability with VV10 functionals
  • TDDFT for VV10 functionals
  • Non-adiabatic coupling constants for TDDFT states
  • TDDFT gradients and geometry optimization solver for excited states
  • LR-PCM for TDDFT and TDDFT gradients
  • TDDFT-ris method
• Improvements
  • Optimization CUDA kernel and integral screening for MD J-engine. The MD
    J-engine is utilized by default for large system HF and DFT computation.
  • Optimization for PBC gaussian density fitting at gamma point.
  • ECP gradients CUDA kernel
  • Reduced atomicAdd overhead in Rys JK kernel
• Fixes
  • MINAO initial guess for ghost atoms