Pyscf

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* Added
- k-CCSD density matrix
- k-CCSD(T) with core frozen
- sgX method (a pseudo-spectral method like COSX)
- pre_kernel and post_kernel hooks in SCF driver
- Left eigenvectors of IP/EA-CCSD for molecular code
- EOM-IP/EA-KCCSD, EOM-IP/EA-KRCCSD
- Methods EOM-IP/EA-KCCSD(T) T*(a), EOM-IP/EA-KRCCSD(T) T*(a)
- kEOM-IP/EA-CCSD*
- KUMP2
- KCCSD function spatial2spin that transforms amplitudes in spatial orbital
representation to that in spin-orbital representation
- DOCI solver, DOCI-CASCI, and DOCI-CASSCf
- Support of RSH functionals in methods DF and sgX
- Add RSH functionals for all PBC DFT methods
- Semi-empirical method MINDO/3
- Analytical nuclear gradients with density-fitting
- Analytical nuclear hessian with density-fitting
- Thermo-chemistry and frequency analysis
- Huckel HF/KS initial guess
- QM/MM with implicit solvent
- Spin-Orbit ECP integrals
- Geometry optimization for state-average MCSCF method
- cube file parser
- Orbital localization methods VVO and LIVVO
* Improved
- Optimized regular get_j and density-fitting get_j
- Faster k-CCSD(T)
- Davidson diagonalization for multi-roots
- memory usage in CCSD
- Molecular orientation does not need to be changed when symmetry is enabled
- Performance of density fitting initialization
- Performance of JK-build function
- Using direct_spin1 as the default FCI solver
- Performance of SOSCF method (by using the direct-SCF technique)
- Performance of semi-incore AO-MO integral transformation
* Bugfix
- Carbon ANO data
- Initial guess for EOM-KCCSD
- state-average CASSCF analytical nuclear gradients
- ddCOSMO self-consistency (as fast solvent) for post-SCF methods
- range-separation parameter omega customization in RSH functionals

----------------------
* Improved
- Sanity check for Wigner-Seitz cell exchange kernel
- The linear dependency treatment for X2C uncontracted basis
- Energy cutoff estimation for non-orthogonal lattice
- Tolerance in geometry when detecting point group symmetry
* Fixed
- TDDFT symmetry representation
- cube file when containing ECP

------------------------
* Added
- spin_square method for UCCSD
* Improved
- Handling ".xc = None" (run DFT without exchange)
* Fixed
- Unit conversion bug between eV and wavenumber in TDDFT
- KGHF orbital gradients
- Analytical gradients for implicit solvent model in geometry optimization

------------------------
* Added
- aug-cc-pwCV*Z basis
* Improved
- Memory footprint of FCI module
- Mole.spin initialization. A guess can be made for spin multiplicity based on
neutral system.
* Fixed
- PBC SCF orbital canonicalization
- Missed complex conjugation in HF/KS modules
- SHCI runtime directory
- Normalization issue for Cartesian basis in Molden output
- cc-pwCV5Z basis

------------------------
* Added
- cube customization for cubegen
- Integral prescreening for RSH functional when evaluating K matrix
* Improved
- Performance of exchange integrals in RSH functionals
* Fixed
- handle xc = '' in eval_ao
- cube shape in cubegen
- Basis parser when parsing last elements in some basis set
- ROHF-SOSCF for diatomic molecules

-----------------------
* Added
- Slow version of KTDSCF and KGW methods for molecular systems
- Slow version of TDSCF and GW methods for PBC systems
- The support of various dtype (int, complex etc.) in numpy_helper functions
- Point group symmetry conservation in geometry optimization
* Improved
- DFHF class structure and method hooks
- Sanity checks when saving and loading FCIDUMP file
- Integral performance for solvent model
- Integral performance for QM/MM interface
- GCC 9 compatibility
* Bugfix
- Cartesian GTOs was not handled in RSH integrals
- geometric_solver for latest geomeTRIC release
- Initial guess of orbital localization solver
- MCSCF analyze function for state-averaged calculations
- The zero-norm bug in the non-hermitian matrix diagonalization function when
solving the complex eigenvectors for real eigenvalues.
- IOError when reading initial guess from chkfile in SCF scanner function