PySCF v1.1 release New Features -------- * TDDFT * DFT gradients * TDDFT gradients * CCSD gradients * CCSD(T) and CCSD(T) gradients * HF Hessian * DFT Hessian * DFT NMR * DMRG-NEVPT2 * Pipek-Mezey localization * DF-CASSCF * State-specific CASSCF for excited states * COSMO interface * QM/MM interface * General XC functional evaluator (using Libxc or Xcfun) * General JK contraction function * General basis value evaluator Next version v1.2 ----------------- * Extended system with periodic boundary condition Schedule for v1.2 ----------------- v1.2 alpha Aug 2016 v1.2 beta Nov 2016 (freeze)