EPR g-tensors: spin-orbit perturbation theory and self-consistent spin-orbit X2C. Includes finite nucleus model for the scalar, (modified) screened nuclear spin-orbit approximation, local approximation (DLU), all functionals up to local hybrids, gauge-including atomic orbitals (GIAOs) for Hartee-Fock, LSDA, GGA, meta-GGA and (range-separated) hybrid density functional approximations, COSMO, see DOI: 10.1021/acs.jpca.2c03579, DOI: 10.1021/acs.jctc.1c01175, DOI: 10.1063/5.0100439
Spin-orbit two-component X2C NMR spin-spin coupling constants, includes finite nucleus model for both the scalar and the vector potential, (modified) screened nuclear spin-orbit approximation, local approximation (DLU), all functionals up to local hybrids, COSMO DOI: 10.1021/acs.jctc.1c00167
NMR spin-spin coupling constants with the Bethe-Salpeter equation (BSE) and the Greens function GW method DOI: 10.1021/acs.jctc.1c00999
Hyperfine coupling constants: non-relativistic, scalar-relativistic, spin-orbit perturbation theory, and self-consistent spin-orbit X2C. Includes finite nucleus model for both the scalar and the vector potential, (modified) screened nuclear spin-orbit approximation, local approximation (DLU), all functionals up to local hybrids, COSMO, see DOI: 10.1021/acs.jpca.1c07793, DOI: 10.1021/acs.jpca.2c03579, DOI: 10.1021/acs.jctc.1c01027, DOI: 10.1063/5.0100439
Core valence separation (CVS) approximation for computing core excitations with ricc2 at the CC2 and ADC(2) level
Complex polarization propagator (CPP) approach in ricc2 to compute CC2 one-photon absorption and ECD spectra pointwise on a frequency grid without diagonalization
One-particle energies (IPs and EAs) using the GKS-spRPA functional. Analytic continuation option for O(N4) computation of one-particle energies
New keyword to enable the fast TDDFT-as method which resembles the various Tight-Binding TDDFT approaches like TDDFT+TB as described in DOI: 10.1063/5.0020545
New local hybrid functionals TMHF and TMHF-3P derived from first principles DOI: 10.1063/5.0100439
Current density response for NMR shielding constants, paramagnetic NMR orbital part and EPR g-tensors using meta-GGAs and local hybrid functionals DOI: 10.1063/5.0103898
Current density functional framework for spin-orbit coupling: energies, gradients, excitation energies, NMR properties, and EPR properties DOI: 10.26434/chemrxiv-2022-4q7x7-v2
VCD and IR (damped) polarizabilities for T-matrices
Implementation of range-separated local hybrid functionals for energies, ground state gradients and TDDFT excitation energies, with support for user-defined functional input
Implementation of a frequency sampling strategy in the contour deformation (CD) GW approximation, facilitating the calculation of multiple and low-lying quasiparticle energies
Multipole-accelerated resolution of the identity (MARI-J) for escf and egrad
‘roothome’ option for ricc2 to converge to higher-lying roots guided by an input guess vector
Generalized two-component local hybrid calculations: calibration function, libxc interface, all local mixing functions, corrected memory handling, and improved efficiency, completely reworked 2c code for stability DOI: 10.1063/5.0100439
Relativistic picture-change correction (DKH, BSS, X2C, DLU) for all expectation values in proper and moloch, including virial theorem based on DOI: 10.1080/00268976.2020.1755064
Nuclear electric field gradient and nuclear quadrupole interaction tensor with relativistic Hamiltonians (DKH, BSS, X2C, DLU) DOI: 10.1021/acs.jctc.1c01175
added enhanced polarizability interfaces in escf for T-matrix formalism
Efficiency enhancements:
just-in-time code generation for seminumerical algorithms leading to significant speedups
NVidia GPU support under Linux for selected 2nd derivative DFT properties, GW and BSE
TmoleX:
an alternative solver for the basic self-consistent field (SCF) solutions for Hartree-Fock or DFT can be enabled. This new Augmented Roothaan-Hall (ARH) algorithm can be activated as an option if the default settings do not lead to convergence in complex electronic structure cases
sum formula of molecules are shown in batch job table and result overviews
for transition state optimizations Hessian data from external sources or other jobs can be added manually to the input data to avoid re-calculation of this time consuming task
new option in the 3D molecular builder to run pre-optimizations using xTB in parallel on more than one core
selection of atoms in the gradient viewer of the 3D Molecular Builder of TmoleX is enabled to display labels and add measurements
Fixed Defects in TmoleX
For T and Th symmetry TmoleX displayed the number of electrons incorrectly in the Molecular Attributes panel. The error was in the visualization only, TURBOMOLE calculations have not been affected
The COSMOview molecule viewer showed inaccessible grey areas if the display of the molecule was enlarged (scaling of display > 100%). This problem is resolved
For Lithium TmoleX failed to read in def2-QZVP and dhf-QZVP basis sets
The creation of 3D electron density distributions (.plt, .plv) which can be visualized using BIOVIA TURBOMOLE was not working if used from an environment variable, which is fixed now. A workaround was available (direct call of the 3D electron density distribution program)