New features:
* ddCOSMO solvent model
* ddCOSMO analytical nuclear gradients
* VV10 NLC functional for molecule
* range-separated hybrid molecular RKS and UKS, supporting
- 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
* 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)
* TDA and TDDFT analytical nuclear gradients for UHF and UKS
* CISD/GCISD/UCISD 1-particle transition density matrix
* Fake PySCF method adapter for arbitrary energy/gradients function in berny_solver wrapper
* Function to restore DIIS object from DIIS file
* Restart function to restore CCSD calculations
* Function to set OpenMP threads
Improvements:
* CASSCF optimization step size
* State-averaged CASSCF output message
* RCCSD(T) and UCCSD(T) performance
* Reduced DIIS memory footprint
* Frozen orbitals for KRCCSD
* PBC-TDDFT eigenvalue filter to keeps more eigenvalues which has small imaginary part
* Conversion between KRHF, KUHF, and KGHF
* In the SOSCF solver, the diagonalization code to handle singularity in Hessian
* In the Scanner function, to support an input of geometry (string or list)
* SCF convergence hook
* Density_fit hooks in mp2, cisd, and ccsd modules
* Warning for gapless system in ccsd
* Energy cutoff for PBC GDF method.
* XC functional parser to support '-' in XC name and XC functional
* More XC functional abbreviations (SVWN, BLYP, PBE, M05, etc.)
* Orbital frozen in core and virtual space for KMP2 and KCCSD modules
* Memory usage of KRHF-KCCSD and IP/EA-EOM-KCCSD
* FCI convergence tolerance
* Independent OpenMP threads in FCI solver
* Supported even number of grids in pbc calculations
* Performance and memory efficiency 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
See also the [release notes](https://github.com/sunqm/pyscf/blob/master/doc/whatsnew/1.5.rst)
This release contains contributions from:
Qiming Sun, James McClain, Peter Koval, Marc Barbry, Janus Juul Eriksen, Timothy Berkelbach, Sandeep Sharma, Nikolay Bogdanov, Lucas K. Wagner, Sheng Guo, Paul Robinson, Michael F. Herbst, Mark J. Williamson, Jan Hermann, Hung Pham, Fionn Malone, Thomas Applencourt, Susi Lehtola, Narbe Mardirossian, James E. T. Smith.