qcserenity/serenity: Release 1.4.0

Release 1.4.0 (21.10.2021) Functionalities General/Other Features

• 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).

Local Correlation

• 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).

Polarizable Continuum Model

• 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.

Response Calculations

• 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).

Cholesky Decomposition Techniques

• 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).

Electric Fields

• 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).

Technical Features

• 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.