Pyscf

------------------------
* Added
- Gaussian MM charges
- Stepsize scheduler for UCASSCF
- APC active space selection
- f-in-core ECPs and core configurations
- TDDFT gradients for triplet states
- Support complex-valued h1e in fci_slow.absorb_h1e
* Improved
- Update B3LYP functional to correspond to the original definition
- Disable CLI parser by default
- Accuracy and performance of RSDF, GDF and RSJK methods
- get_lattice_Ls, and energy cutoff estimation
- Performance of PBC-AFTDF get_k method
- BCCD with semi-canonicalized orbitals
- Smearing in the molecular ROHF method
- Refactors FCI cylindrical symmetry implementation and improves its stability and performance
- Update interface of geomeTRIC library to support initial hessian
- NLC parser and NLC integral code
* Fixes
- Update ddCOSMO functional to make it behave the same to Gaussian
- Deprecated keywords when calling scipy.linalg.solve
- The numerical issue in df hessian when the overlap matrix is ill-conditioned
- PBC-DFT eval_rho2 method
- xc parser for hybrid LDA functional
- SACASSCF grad fcasscf right track nelecas
- density fitting for GHF objects
- Fix bug in MP2 gradients scanner

------------------------
* Added
- Density fitting gradients and hessian for RSH functionals
- SCS-MP2 and SCS-KMP2
- Configurations of f-in-core ECPs
- ao2mo integral transformation for GHF orbitals with scalar ERIs
- Interface to access basis Set Exchange DB
- DF-UCISD
- Moment resolved GF-CCSD
- MOM (maximum overlap method) for GHF and DHF
* Improved
- PBC GDF K-build performance
- Read cubegen for crystalline systems
* Fixes
- Outdated examples
- Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
- PBC density fitting CDERIArray object backward compatibility
- DIIS numerical instability
- C2v molecule orientation when symmetry is enabled
- The missed HF exchange in RSH functional wB97
- Gauge origin of Boys localization
- Check the root numbers during Davidson diagonalization iterations
- Removed hard-coded environment variable MKL_NUM_THREADS=1
- Conflicts in GDF cderi tensor for RSH functionals

------------------------
* Added
- Molecular nuc grad with DF ERIs for ROHF, ROKS, CASSCF, SA-CASSCF
- K-point symmetry adapted crystalline orbital basis
- K-point symmetry for GDF, MDF, KCCSD
- VV10 gradients
- Spin density population analysis for MCSCF
- BCCD
- Cylindrical symmetry for FCI wavefunction
- Use a linearly independent basis in DIIS
- Full CI for complex integrals
- Maxwell-Boltzmann Velocity Distribution in BOMD
* Improved
- PBC integral accuracy for GDF, MDF, FFT, AFT
- PBC integral accuracy of 2D system for insufficient integral grids
- Update Libxc to Libxc-6
- get_monkhorst_pack_size for numerical noise
- Unit recognization unified
* Fixed
- MCSCF without initializing SCF
- Memory leaks in C kernels for CCSD(T)
- Fully spin-polarized UMP2, DF-UMP2, UCCSD, UCCSD(T) bugfixes
- numpy_helper.hermi_sum for non-contiguous array
- Padding and frozen orbitals bugs in KMP2
- PolEmbed interface and CASCI with PE
- Molecular density fitting hessian
- K-point symmetry adapted KS-DFT with SOSCF solvers

------------------------
* Added
- CDERIArray class to load PBC GDF tensor
* Improved
- MCSCF fix_spin_ as a class for SA-CASSCF gradient compatibility
- PBC GDF and MDF accuracy
- PBC X2C hcore integrals performance
* Fixed
- Integral screening bug in ft_ao
- EOM-EE RCCSD intermediates
- MGGA fully polarized system bug

------------------------
* Added
- k-point symmetry for mean-field methods and MP2
- UCASSCF work with state_average
- make_rdm12s for MCSCF state_average
- Staggered mesh method for k-point restricted periodic MP2 energy
- PBC-X2C1E DFT methods in spin-orbital basis
- Adds make_rdm2 to RHF and UHF
- Auto-generate frozen-core orbitals
- Atomic chemical core configuration
- Various MGGA functionalities (Gradients, Hessian, TDDFT, etc.)
- Mcfun (multi-collinear functional) and relevant GKS, DKS, X2C-DFT, TDDFT methods for molecules
- Supports to aarch64 architecture
- Atomic spherically averaged DFT and add HFS ground-state configurations
- RPA, URPA
- UCCSD with density fitting
- X2C for GHF/GKS on spin-orbital basis (make identical to X2C-SCF with j-adapted basis)
- Gamma-point periodic EA/IP-ADC
- K-point periodic EA/IP-ADC
- CVS-IP-ADC
* Improved
- DFT numerical integral module with better integral screening
- Aligns E(HF) of KRCCSD with other CCSD classes, and CISD, MP2 classes
- Adjustable screening value for eval_ao function
- MCSCF convergence for small systems
- Renormalized perturbative triples correction in CCSD
- Optimises UCCSD 1DM
- Linear dependency handled for IAOs
- vhf prescreeening efficiency
- Lattice sum ranges in PBC AO-value evaluation
- Various cutoffs in PBC integrals for exceptional cells
- Handles 1e system for KS methods
- Try to use original axes when creating Mole object if pointgroup is inputed
- More symmetry information of MCSCF active space dumped
- SA-CASSCF nuc grad API reform
- Upgrade cint library to v5
- Accelerating SGX module
- rsdf, gdf, aft, mdf, ft_ao, rsjk modules refactored and their performance are optimized
- The return status of HF statbility checks
- GDF 3-index integral tensor loader to support tensor sliced from disk
* Fixed
- Dynamic level shift for UHF
- gamma-point TDDFT by adding response fn
- Initial guess issue for uhf custom Hamiltonian
- Projecting the dm to a larger basis set in PBC systems using from_chk() and init_guess
- Ensure deterministic result from pyscf.lib.einsum
- Symmetry detection bugs and C2v orientation for planar molecules
- State-average CASSCF 1RDM for orbital canonicalization
- wfnsym for state_average CASSCF
- Concatenating two Molecule objects with ecp
- cisd.tn_addrs_signs for impossible excitations
- KMP2 takes KHF with precomputed GDF integrals
- Huckel guess with mol.cart=True
- UCCSD 2RDM without frozen

------------------------
* Added
- Basis selector '' to load basis from a file
- Native version of DF-MP2 for RHF and UHF references
- Cholesky orbitals as the initial guess for iterative orbital localization.
- FNOCCSD
- SCS-DF-MP2
- Relaxed RHF-DF-MP2 density
- int1e_grids function to compute Coulomb integrals for a list of grids
- GDF-KMP2
- Custom Hamiltonian for UHF
- Natural Orbitals for DFCASCI and DFCASSCF with approximate CI solvers
- slow and fast QCISD and QCISD(T) for restricted refs
* Improved
- Pacakge layout, static checks, and code releasement pipeline.
Certain features were removed from core modules, including: cornell_shci,
dftd3, dmrgscf, doci, fciqmcscf, icmpspt, mbd, Molpro2Pyscf, mpicc, nao,
semiempirical, shciscf, tblis, prop/efg, prop/esr, prop/freq, prop/gtensor,
prop/hfc, prop/magnetizability, prop/nmr, prop/nsr, prop/polarizability,
prop/rotational_gtensor, prop/ssc, prop/zfs
- Compatibility improvements for Python 3.6 and newer
- Compatibility improvements for h5py 3.0 and newer
- Online documentation (https://pyscf.org/user.html)
- Upgrade Libxc to 5.1.7
- FCIDUMP interface to include ECP scalar contribution
- DMRG interface
- Ghost atoms in IAO/IBO
- PBC-GDF auxiliary basis treatment with nonzero drop_eta
- pivoted Cholesky factorization
- Support high angular momentum in GTO basis (up to l=15)
- Make Exact FF GW root finding more robust, reduce eta
- cubegen for arbitrary unit cells
- Range of lattice sum for non-orthogonal lattice
- krkspu
- Number of calls to gc.collect()
* Fixed
- PBC-GDF and PBC-MDF when computing RSH functionals
- The edge case for zero beta electrons in SCF
- Atomic initial guess if multiple elements have ecp
- The ordering of unique points in kpts.unique function
- J matrix of AFTDF
- kuccsd rdm1
- GDF int2c2e integrals for non-symmetric range of lattice sum
- Complex-valued symm. adapted basis
- NEVPT2 for multistate CI wave function