New features and enhancements
- 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 - Open-shell paramagnetic NMR shielding constants: non-relativistic, scalar-relativistic, and spin-orbit perturbation theory with X2C or DLU-X2C DOI: 10.1021/acs.jpca.1c07793, DOI: 10.1021/acs.jpca.2c03579
- LDAs and GGAs in magnetic fields, excited states in magnetic fields using TD-DFT, https://doi.org/10.1021/acs.jctc.2c00232
- 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
- Energy-based plasmonicity index, DOI: https://doi.org/10.1063/5.0078230
- 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