• Added a task that provides direct access to integral files such as the core Hamiltonian (Moritz Bensberg)
• External charges may now be used as an additional potential and read from file (Moritz Bensberg)

• Negative numbers as input for unsigned variables are now taken as their absolute value and a warning is issued (Niklas Göllmann)
• SCF-Damping reworked internally (Lukas Paetow)

• Updated ATOM_SCF initial guess atom densities, now BHLYP in a MINAO basis (Nadim Ramez)
• Removed deprecated ATOM_DENS initial guess (Niklas Niemeyer)
• Moved fractional occupancy keyword to the system block (Niklas Niemeyer)

• CC2/ADC(2) ground- and excited state densities and dipole moments (Niklas Niemeyer)
• CC2 dynamic polarizabilities and optical rotation (Niklas Niemeyer)
• Triplet excitation energies for CC2/ADC(2) (Niklas Niemeyer)
• Rework Kernel sigmavector (Niklas Niemeyer)
• "Monomer-RI" Coulomb interaction subsystem TDDFT (Niklas Niemeyer)
• TDDFT-ris (one aux. basis function per atom for TDDFT, Niklas Niemeyer)
• Experimental:
  • Coupled CC2/ADC(2) excitation energies, transition moments, excited-state densities and response properties (Niklas Niemeyer)

• Added two flavors of restricted open-shell HF and KS for the ground-state (Niklas Niemeyer)
• Fermi-shifted Huzinaga EO Kernel for subsystem TDDFT (Niklas Niemeyer)
• Laplace-Transform GW (Johannes Tölle, Niklas Niemeyer)
• Renamed ReadOrbitalsTask to OrbitalsIOTask (Niklas Göllmann)
• Added the functionality to write Turbomole files (Niklas Göllmann)
• Added the functionality to write Molden files for both spherical and cartesian harmonics (Niklas Göllmann)
• Added three schemes to generate complete basis function products for the Cholesky decomposition framework: Simple, First, Complete (Lars Hellmann)
• Added the functionality to control density fitting for individual contributions (Coulomb, exchange, long-range exchange, correlation)

• Added MOM and IMOM DeltaScf methods (Niklas Niemeyer, Niklas Göllmann)

• Added triplet exctations for TDHF/TDDFT (Niklas Niemeyer)
• Added the following stability analyses for SCF wavefunctions and instability root following (Niklas Niemeyer)
  • Real RHF -> Real RHF
  • Real RHF -> Real UHF
  • Real RHF -> Complex RHF
  • Real UHF -> Real UHF
  • Real UHF -> Complex UHF
• Added spin-flip TDHF/TDDFT (Niklas Niemeyer)

• Fixed a bug where the T0-correction failed for only 2 electrons.
• Fixed various incorrect settings files in the test resources.
• Fixed an error in FXDTask.cpp.
• Added a factor of one half for the restricted Levelshift potential to be consistent with the other EO potentials
• Serenity is now compilable on macOS, functioning memory management (Apple M1 Pro)

• Delete removed libxc functional from Serenity

• CMake: changed "native" to "x86-64" as the default option for the march compile flag

• Updates the default Libxc library to libxc v6.1.0
• Updates the default ECP library to libecpint v1.0.7
• Updates the default GTest version to v1.13.0
• Updates the default Pybind11 version to v2.10.3
• Allow compilation without any downloads (SERENITY_DOWNLOAD_DEPENDENCIES=OFF)

• It is now possible to print GEPOL cavities to file.
• Correction to the environmental screening in subsystem-based GW/BSE
• Shifting procedure for not-included orbitals in G0W0/evGW

• Gauge-origin invariant electronic circular dichroism in the length gauge (Niklas Niemeyer)
• Simplified subsystem TDDFT (Niklas Niemeyer)
• Frozen-virtual, frozen-core and core-only approximations for LR methods (Niklas Niemeyer)
• Interface to the laplace-minimax library (Niklas Niemeyer)
• Laplace-transformation for N4-scaling spin-opposite scaled MP2/ADC(2)/CC2 (Niklas Niemeyer)
• Double-hybrid TDDFT (CIS(D) correction) (Niklas Niemeyer)
• Integral-direct TDDFT sigma vector rework (Niklas Niemeyer)
• Arbitrary combination of couplings (tools/couple.py): FDEc, transition charges, dipole-dipole (Niklas Niemeyer)
• Some performance improvements
  • Adaptive prescreening based on residual norms
  • Exchange and LR-exchange sigmavector contraction symmetry
  • Numerical integration XC potential
  • Numerical integration and kernel contraction
• Experimental:
  • Laplace-transform GW
  • FDEc-BSE calculations possible without TDA

• The default for implicit solvation is now CPCM instead of IEF-PCM.
• The ReadOrbitalsTask is now able to read Molpro-xml orbital files and Molcas-HDF5 orbital files (Moritz Bensberg).
• The ReadOrbitalsTask may now replace the orbital definition in a Molcas-HDF5 file by Serenity"s orbitals (Moritz Bensberg).
• The unrelaxed density is now available for RI-MP2 and DLPNO-MP2 and can be used in embedding calculations (Lukas Lampe).
• Valence virtual orbitals may now be mapped between structures with the DOS algorithm (Moritz Bensberg).
• Valence virtual orbitals may now be localized with the IBO and orbital alignment schemes (Moritz Bensberg).
• The DOS selection threshold may now be optimized automatically to provide a qualitative orbital map (Moritz Bensberg).

• SCF convergence thresholds were changed! The new defaults are
  • energy convergence threshold: 5e-8 (old: 1e-8)
  • density convergence threshold: 1e-8 (old: 1e-8)
  • max(FP-PF) threshold: 5e-7 (old: 1e-7)
• Add Broken-Symmetry calculations via KS-DFT and sDFT (Anja Massolle).
• Add a task that orthogonalizes orbitals between subsystems (Anja Massolle).
• The EnergyTask can now evaluate the non-additive kinetic energy contribution from orthogonalized subsystem orbitals (Anja Massolle).
• Add ECP gradients (Jan Unsleber).
• Add multi-state FDE Electron Transfer (FDE-ET) and FDE-diab (Patrick Eschenbach).
• Add a task that allows reading of orbitals from other programs. Currently, only the ASCII format from turbomole and Serenity"s own format are supported (Moritz Bensberg).
• Add calculation of quasi-restricted orbitals (Moritz Bensberg).
• Makes Serenity compatible with the MoViPac program (Moritz Bensberg).

• Add occupied orbital partitioning into an arbitrary number of subsystems by the generalized direct orbital selection procedure (Moritz Bensberg).
• Add input simplification tasks for local correlation calculations (LocalCorrelationTask) and DFT-embedded local correlation calculations (DFTEmbeddedLocalCorrelationTask) (Moritz Bensberg).
• Add a task for coupled-cluster-in-coupled-cluster embedding by adjusting the DLPNO-thresholds for each region [see JCTC 13, 3198-3207 (2017)] (Moritz Bensberg).
• Added a task that allows the fully automatized calculations of relative energies form multi-level DLPNO-CC (DOSCCTask) (Moritz Bensberg).
• Core orbitals may be specified in the orbital localization task either by an energy cut-off, by tabulated, element-specific numbers, or by explicitly giving a number of core orbitals (Moritz Bensberg).

• Add a task to calculate the PCM energy contributions for a given subsystem density (Jan Unsleber, Moritz Bensberg).
• Add CPCM gradients (Moritz Bensberg).
• Add cavity creation energy calculation from scaled particle theory (Moritz Bensberg).
• Changed the default for "minDistance" in the PCM-input block from 0.1 to 0.2.

• Restricted/unrestricted CC2/CIS(Dinf)/ADC(2) excitation energies and transition moments from the ground state (Niklas Niemeyer).
• Spin-component and spin-opposite scaled CC2/CIS(Dinf)/ADC(2) (Niklas Niemeyer).
• Quasi-linear and DIIS nonlinear eigenvalue solver (Niklas Niemeyer).
• Natural auxiliary functions (NAFs) for GW/BSE/CC2/CIS(Dinf)/ADC(2) (Niklas Niemeyer).
• Non-orthonormal eigenvalue subspace solver (Niklas Niemeyer).
• Restart system of non-converged eigenpairs in the iterative eigenvalue solvers (Niklas Niemeyer).
• Gauge-origin invariant optical rotation in the length gauge (Niklas Niemeyer).
• Virtual orbital space selection [tested for GW/BSE/TDDFT/TDA/CIS/TDHF/CC2/CIS(Dinf)/ADC(2)/MP2] (Johannes Tölle).
• Diabitazation procedures (multistate FXD, FED, FCD) (Johannes Tölle).
• GW and BSE (with and without environmental screening) (Johannes Tölle).
• Partial response-matrix construction (TDA, TDDFT) (Johannes Tölle, Niklas Niemeyer).
• LibXC support for TDDFT/TDA-Kernel evaluation (Johannes Tölle).
• Mixed exact-approximate embedding schemes for ground and excited states (Johannes Tölle).
• Reimplementation of natural transition orbitals and support for coupled TDDFT (Johannes Tölle).
• Grimme"s simplified TDA and TDDFT (Niklas Niemeyer).
• Sigmavector for Exchange contribution using RI, support for long-range exchange and coupled sTDDFT support (Niklas Niemeyer, Johannes Tölle).
• Löwdin transition, hole, and particle charges for response calculations (Anton Rikus, Niklas Niemeyer).
• Transition densities, hole densities, and particle densities can be plotted with the PlotTask (Anton Rikus).
• Natural Response Orbitals can now be plotted (Anton Rikus).

• Added Cholesky decomposition techniques (full Cholesky decomposition, atomic Cholesky decomposition, atomic-compact Cholesky decomposition) for the evaluation of Coulomb and exchange contributions (Lars Hellmann).
• Added atomic and atomic-compact Cholesky basis sets to be used in place of the auxiliary basis sets used in the RI formalism (Lars Hellmann).
• Added atomic and atomic-compact Cholesky basis sets to fit integrals in the range-separation approach (Lars Hellmann).

• Numerical external electric fields can now be included through point charges arranged in circular capacitor plates around a molecule (Niklas Niemeyer, Patrick Eschenbach).
• Analytical external electric fields and corresponding geometry gradients can now be included through dipole integrals and their derivatives. (Niklas Niemeyer, Patrick Eschenbach).
• Finite-Field Task for (FDE-embedded) numerical and semi-numerical calculation of (hyper) polarizabilities (Niklas Niemeyer, Patrick Eschenbach).

• Update Libecpint to v1.0.4.
• Rework of Libint precision handling.
• Output modifications for simplified handling with MoViPac.
• The MultipoleMomentTask now accepts multiple systems and is able to print their total multipole moments.
• The GradientTask may now print the gradient for all atoms in all systems in one table.
• Removed outdated keyword "dispersion" from GradientTask, GeometryOptimizationTask and HessianTask.
• All basis-set files have been updated to the latest version available on www.basissetexchange.org.
• Errors in the def2-series RI MP2 basis sets have been fixed. The old versions were actually the MP2 fitting-basis sets of the def-series.
• Rework of DLPNO-MP2/CCSD/CCSD(T). Now significantly faster, linear scaling, and caches integrals on disk.
• Fixed an error where the tabulated probe radii for the PCM cavity construction where given in Bohr instead of angstrom.
• The Schwarz-prescreening threshold is now by default tied to the basis set size. It is calculated as 1e-8/(3M), where M is the number of Cartesian basis functions.
• The settings of other tasks may now be forwarded with the block-input system.

• Allow compilation using Clang on both OSX and Linux
• A few smaller technical bugs
• Update Libecpint to v1.0.0

• Added SystemSplittingTask and SystemAdditionTask to allow for modular system combining and splitting (Moritz Bensberg)
• Added ElectronicStructureCopyTask to copy the orbitals between systems while taking care of displacement and rotation of the molecules (only implemented for spherical basis functions) (Moritz Bensberg)
• Double hybrid functional support for FDE-type calculations (Moritz Bensberg)
• Off-resonant Response Solver for TDDFT (standard and damped) (Niklas Niemeyer)
• Response Properties from TDDFT (Niklas Niemeyer)
  • Dynamic Polarizabilities (and Linear-Absorption Cross Section)
  • Optical Rotation (and Electronic Circular Dichroism)
• Added new functionals such as wB97, wB97X, wB97X-D, wB97X-V that became available with LibXC (Jan Unsleber)
• Added x-only and lr-x gradients, enabling range-separated DFT gradient calculations (Jan Unsleber)
• Continuum solvation (IEFPCM, CPCM) is now supported (Moritz Bensberg)
• DLPNO-based methods are now available (DLPNO-(SCS-)MP2, DLPNO-CCSD(T0)) (Moritz Bensberg)
• The direct orbital selection scheme for embedding calculations is now available (Moritz Bensberg)
• DLPNO-MP2 can now be used for double hybrid functionals (Moritz Bensberg)
• Core and valence orbitals can now be localized independently (Moritz Bensberg)
• The CubeFileTask is now the PlotTask and can also plot 2D heat-maps (Anja Massolle)

• Upgrade XCFun dependency to v2.0.2 (Jan Unsleber)
• Added option to compile and use LibXC v5.0.0 (Jan Unsleber)
  • Both XCFun and LibXC can be present, default usage is an option at compile time.
  • Unittests require XCFun as default.
• Upgrade Libint2 dependency to v2.7.0.beta6 (Jan Unsleber)
• Allow linkage of parallel BLAS or Lapack to speed up Eigen3 (Jan Unsleber)
• Remove ext/ folder style external projects in favor of CMake submodules (Jan Unsleber)
• XCFun and LibECPint are now cloned from mirrors located publicly at https://github.com/qcserenity/xcfun and https://github.com/qcserenity/libecpint (Jan Unsleber)
• Separate evaluation of Coulomb and exchange when using RI
• Streamlining the keywords used in various embedding tasks by adding input-blocks (Moritz Bensberg)
• Added print-levels to every task (Moritz Bensberg)
• Energy output files are now encoded as plain ascii files (Moritz Bensberg)
• Rework of some integral contraction routines (Niklas Niemeyer, Johannes Tölle)
• Incremental Fock matrix build in the SCF (Johannes Tölle, Moritz Bensberg)
• Bugfix for range-separate hybrids for Hoffmann and Huzinaga operator
• Bugfix exact exchange evaluation TDDFT for non-hybrid Nadd-XC
• Updated density-initial guess files (Patrick Eschenbach).
• Various smaller technical bugs

• Missing embedding settings in the Python wrapper
• Generating directories in parallel runs

• Various smaller Bug Fixes

• Various small improvements and unit tests
• TDDFT rework (Michael Boeckers, Johannes Toelle, Niklas Niemeyer)
  • Rework of the eigenvalue solver (Niklas Niemeyer)
  • Rework numerical integration (Johannes Toelle)
  • Sigma Vector rework and RI implementation (Johannes Toelle)
  • Coupled TDDFT calculation with root-following (Michael Boeckers)
  • Exact subsystem TDDFT with root-following (Johannes Toelle, Michael Boeckers)
  • Various orbital space selection tools (Johannes Toelle, Niklas Niemeyer)
  • LMO - TDDFT (Johannes Toelle)
  • Rotatory strengths, analytical electric (velocity-gauge) and magnetic dipole integrals, manually settable gauge-origin (Niklas Niemeyer)
  • Added unit tests and stability improvements (Johannes Toelle, Niklas Niemeyer)
• Huzinaga/Hoffmann projection operator rework, Fermi-shifted Huzinaga operator (Moritz Bensberg)
• Rework of task input structure (Moritz Bensberg)
• Speed up basis function in real space evaluation using sparse matrices (Moritz Bensberg)
• Added superposition of atomic potentials as initial guess option (Jan Unsleber)

• Various small improvements and unit tests
• Complete rework of the CMake system (Jan Unsleber)
• Rework Python wrapper to use Pybind11 (Jan Unsleber)
  • Wrapped Loopers (single thread only)
  • Includes automated conversion from Eigen3 to NumPy objects and vice versa
• Added first unittests for the Python wrapper (Jan Unsleber)
• Added modified Zhang-Carter reconstruction (David Schnieders)
• Refactored ProjectionBasedEmbeddingTask to TDEmbeddingTask, now featuring reconstruction techniques (David Schnieders, Jan Unsleber)
• Added Huzinaga and Hoffmann projection operators (Moritz Bensberg)
• Added various basis truncation techniques (Moritz Bensberg)
• Added option to relax with respect to precalculated environment in TDEmbeddingTask (David Schnieders)
• Added support for vectors in text input (David Schnieders)
• Recalculated atom densities for initial guess (David Schnieders)
• Added ECP support using Libecpint (Moritz Bensberg)
• Enabled restarts with truncated and extended basis sets (David Schnieders)
• Added double hybrid functionals (Lars Hellmann)
• Added SOS/SCS-MP2 (Lars Hellmann)

• Various small improvements, bug fixes and code cleaning

Release 1.0.0.RC3 (21.12.2017)

• Various small improvements and unit tests
• Added SAOP model potential (Moritz Bensberg)
• Added ICC/ICPC 2017 support (Jan Unsleber)
• Cleaned code for GCC/G++ 6.x and 7.x (Jan Unsleber)
• Added Intel MKL support via Eigen3 (Jan Unsleber)
• Added "diskmode" for data to free memory (Kevin Klahr, Jan Unsleber)
• Added grid localization using Hilbert R-tree (Jan Unsleber)
• Added grid block vs. basis function prescreening (Jan Unsleber)
• Added task for thermal corrections to the energy (Kevin Klahr)
• Updated XCFun to own branch adding version checks (Moritz Bensberg)
• Added LLP91/LLP91s,PBE2/PBE2S,PBE3,PBE4,E00 functionals (Moritz Bensberg)
• Added option for a small supersystem grid in FDE/FaT calculations (Jan Unsleber)
• Added "SSF" scheme to replace Beckes scheme as default for the grid construction (Jan Unsleber)
• Added "signed density" to CubeFileTask (Jan Unsleber)
• Moved energy evaluation to end FDE/FAT in order to allow subsystem grids during SCF (David Schnieders, Jan Unsleber)

• Various small improvements and unit tests

• Various bug fixes and unit tests
• Added Mac OS support (Jan Unsleber)
• Added Clang/Clang++ support (Jan Unsleber)
• Added LRSCF (Michael Boeckers)
• Optimized Grid (Jan Unsleber)
• Optimized RI Integrals (Jan Unsleber)
• Rework Grid and MatrixInBasis data objects (Jan Unsleber)
• Optimized and extended density based initial guesses (David Schnieders, Jan Unsleber)
• Reintroduced final grid (Jan Unsleber)
• Rotational and translation invariance of gradients and normal modes (Kevin Klahr)
• Switched from libxc to XCFun (Michael Boeckers)
• Added ADIIS (Jan Unsleber)
• Added full support for spherical basis functions (Jan Unsleber)
• Added (R/U)-RI-MP2 (Jan Unsleber)

• Various bug fixes and unit tests
• Tracking warnings in separate file (David Schnieders)
• Added HDF5 support for energies (David Schnieders)
• Rewrote contribution guide (Jan Unsleber)
• Added semi-numerical Hessian and frequency analysis (Kevin Klahr)
• Integrated freeze-and-thaw optimization into optimization task (Kevin Klahr)

• Clean GCC-5 warnings (Jan Unsleber)
• Add basis and .h5 test files to build artifacts (Jan Unsleber)
• Update to new repository location (Jan Unsleber)
• Added support for a .pdf manual to CI (Jan Unsleber)
• Added license to each source file (Jan Unsleber)
• Added manual draft (Jan Unsleber)

(a short list of initial features)

• Hartree-Fock (incl. gradients)
• Density Functional Theory (incl. gradients and RI)
• R-MP2/R-CCSD/R-CCSD(T) (only small systems)

• hCore Guess (zero electron density)
• Extended Hueckel Guess
• Atomic Density Guess (simple version, but works well)

• FDE (incl. gradients and RI-J)
• Freeze and Thaw (incl. geo. opt.)
• Potential Reconstruction
• Projection Based Embedding (restricted/no basis set truncation)

• Mulliken Population Analysis
• Orbital Localizations (PM, FB, IBO, EM)
• Output of electron density, MOs and other data in cube format

• libint2 will be pre-generated and shipped with Serenity
• libint 2.3.0-beta3 is linked