Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation of IR and UV/Vis spectra of trajectories Orbital steering calculations possible with binary (using a single system, single point) and Python bindings (can handle an individual system and systems along a trajectory) Can now set symmetry number for thermodynamics calculation Added density matrix RMSD SCF convergence check Calculate atomic second derivatives Removed Sparrow-specific Python bindings in favour of the more general Core::Calculator Python bindings Added Python bindings for excited-state calculators; see Utilities for more infos on them Added patching functionality in DFTB embedded parameters, i.e. if the znorg-0-1 parameter ...
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbit...
Major Changes Revised the installation instructions and CMakeLists to work with the newer version...
Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statist...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbo...
Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction A...
The major changes/additions include: added and validated the quantum trajectory adaptable Gaussia...
Changes: Added parameter sets trans3d-0-1 (Sc, Ti, Fe, Co, Ni) and borg-0-1 (B) Enforce "C" loca...
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added mor...
HMCode bug fix and speed up (thanks Alex Mead) Refactoring in equations.f90 so all scalar source out...
The Python package PDielec calculates the infrared absorption characteristics of a crystalline mater...
Release 1.3.0 (16.09.2020) Functionalities Added SystemSplittingTask and SystemAdditionTask to a...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface ...
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbit...
Major Changes Revised the installation instructions and CMakeLists to work with the newer version...
Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statist...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbo...
Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction A...
The major changes/additions include: added and validated the quantum trajectory adaptable Gaussia...
Changes: Added parameter sets trans3d-0-1 (Sc, Ti, Fe, Co, Ni) and borg-0-1 (B) Enforce "C" loca...
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added mor...
HMCode bug fix and speed up (thanks Alex Mead) Refactoring in equations.f90 so all scalar source out...
The Python package PDielec calculates the infrared absorption characteristics of a crystalline mater...
Release 1.3.0 (16.09.2020) Functionalities Added SystemSplittingTask and SystemAdditionTask to a...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface ...
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbit...
Major Changes Revised the installation instructions and CMakeLists to work with the newer version...
Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for...