Added Equilibrium solvation for TDDFT ddcosmo TDDFT gradients to support TDDFT geometry optimization with solvent Polarizable embedding solvent model Non-canonical MP2 Algebraic diagrammatic construction method Improved Atomic configuration in SCF initial guess IBO valence space configurations For icmpspt restart option and default settings TBLIS interface and compilation configurations DFT-KS initialization factory functions reset methods in many modules for scanner mode HF/KS conversion functions APIs for HF/KS response functions (used by TDDFT and other methods) transform_ci function to allow projection between FCI wavefunction in different sizes The fractional-occupancy atomic HF method in SCF initial guess Performance of non-local XC...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Added aug-cc-pwCV*Z basis Improved Memory footprint of FCI module Mole.spin initialization. A gues...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
PySCF 1.6.2 (2019-6-17) Added The slow version of KTDSCF and KGW methods for molecular systems The ...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point grou...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Improved Fix symmetrization for k-point density in pbc.dft.numint. Molden parser to handle UHF orbit...
Added spin_square method for UCCSD Improved Handling ".xc = None" (run DFT without exchage) Fixe...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
Improved the memory usage for a large number of MM particles (issue #193) Bugfix Frozen orbitals i...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Added aug-cc-pwCV*Z basis Improved Memory footprint of FCI module Mole.spin initialization. A gues...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
PySCF 1.6.2 (2019-6-17) Added The slow version of KTDSCF and KGW methods for molecular systems The ...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point grou...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Improved Fix symmetrization for k-point density in pbc.dft.numint. Molden parser to handle UHF orbit...
Added spin_square method for UCCSD Improved Handling ".xc = None" (run DFT without exchage) Fixe...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
Improved the memory usage for a large number of MM particles (issue #193) Bugfix Frozen orbitals i...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Added aug-cc-pwCV*Z basis Improved Memory footprint of FCI module Mole.spin initialization. A gues...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...