Pyscf

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* Improved
- The memory usage for a large number of MM particles (issue 193)
* Bugfix
- Frozen orbitals in MCSCF canonicalization
- Dimension error when initializing DF-CCSD integral tensor
- EOM-EE-UCCSD initial guess and intermediates (issue 199)
- mpi ip/eaccsd w/ frozen orbitals
- the tdscf.get_nto function when mol.symmetry is enabled (issue 196)
- the interface between QMMM wrapper and the gradients of post-HF methods

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* Added
- ddCOSMO solvent model
- VV10 NLC functional for molecule
- range-separated hybrid features for RKS and UKS, including
> Analytical nuclear gradients
> Second order SCF
> Hessian and frequency
> TDDFT
> TDDFT gradients
> NMR
- IAO and IBO for molecular and PBC systems
- UHF analytical nuclear Hessian
- UKS analytical nuclear Hessian
- FFT for low-dimension (2D) PBC systems
- Generalized CCSD (GCCSD)
- Generalized CCSD lambda solver
- Generalized Hartree-Fock with PBC
- PBC GCCSD and RCCSD with k-point sampling
- PBC GCCSD(T) and RCCSD(T) with k-point sampling
- RCCSD(T) and UCCSD(T) for non-canonical HF orbitals
- RCISD and UCISD analytical nuclear gradients
- RCISD, UCISD analytical nuclear gradients for excited states
- RMP2 and UMP2 analytical nuclear gradients
- UCCSD analytical nuclear gradients
- Frozen orbitals in MP2, CISD, CCSD, CCSD(T) nuclear gradients
- SF-X2C-1E analytical nuclear gradients
- SF-X2C-1E analytical nuclear hessian
- Analytical nuclear gradients and hessian for ECP integrals
- GIAO-ECP integrals for NMR shielding
- Interface to pyWannier90
- Restricted MP2 with k-point sampling
- RCCSD(T), UCCSD(T) and GCCSD(T) 1-particle and 2-particle density matrices
- RCCSD(T), UCCSD(T) analytical nuclear gradients
- CASCI/CASSCF analytical nuclear gradients
- CASCI analytical nuclear gradients for excited states
- Cartesian GTO (6d 10f) basis in PBC calculations
- Natural transition orbital analysis
- direct-RPA (no exchange, aka TDH)
- direct-TDA (TDA without exchange)
- Function to set OpenMP threads
* Improved
- Independent OpenMP threads in FCI solver
- Supported even number of grids in pbc calculations
- Performance of UCCSD lambda solver
- The function to get SCF initial guess from the chkfile of the molecule with
different geometry
- The mcscf natural orbitals in the state-average calculation
- Performance of ECP integrals
- Prescreening for PBC 3-center integrals
- Performance and memory efficiency of G0W0
- KMP2 memory efficiency
- Efficiency to evaluate the value of periodic AO on grids
- libxc parser to support the customized Range-separated XC functionals

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* Bugfix
- Outcore ao2mo transform when basis functions are cartesian Gaussians
- Fix errors in dmrg-nevpt interface, which overwrite nevpt configure files by
variational dmrg configure files.
- The order of elements of a list that are loaded by chkfile.load

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* Added
dip_moment method for ROHF class

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* Bugfix
- Numerical grids not converged in ECP integrals
- Python3 compatibility in shci module

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* Improved
- Non-Hermitian matrix diagonalization
- Symmetric grids in cubegen
- FCI initial guess when the system has Dooh or Doov symmetry
- Using stable sort when sorting orbital energies
- Attribute "e_tot" in the MP2 methods to access the total energy
* Bugfix
- meta-GGA density in dft.numint.eval_rho2
- intor parser in ao2mo module
- ecp parser if ecp data not found
- 1-electron system for UCCSD
- Python-3 compatibility for dmrgscf module
- Handling the errors which were raised in the background threads
- UHF/ROHF density matrices in nao localization method