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TURBOMOLE V7.7 released
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Topic: TURBOMOLE V7.7 released (Read 1437 times)
uwe
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TURBOMOLE V7.7 released
«
on:
April 25, 2023, 04:43:21 PM »
TURBOMOLE V7.7 has been released (December 2022)
see:
https://www.turbomole.org/turbomole/release-notes-turbomole-7-7/
New features
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, and COSMO.
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.
DOI: 10.1021/acs.jpca.1c07793
,
DOI: 10.1021/acs.jpca.2c03579
,
DOI: 10.1021/acs.jctc.1c01027
,
DOI: 10.1063/5.0100439[/ul]
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
,
LDAs and GGAs in magnetic fields, excited states in magnetic fields using TD-DFT,
DOI: 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
Energy-based plasmonicity index
DOI: 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
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
Current-dependent metaGGA functionals in magnetic fields (GS+ES),
DOI: 10.1021/acs.jpclett.2c01082
Added basis sets
Property-optimized basis sets (def2-SVPD, TZVP(P)D, QZVP(P)D) extended to lanthanides.
Jensen's pcH, pcX, ccJ
IGLO-II and IGLO-III
decontracted x2c-type basis sets for NMR couplings
Even-tempered reference basis set
Other features via Libxc V5.2.3
r2SCAN hybrids (r2SCANh, r2SCAN0, r2SCAN50) with dispersion correction
added various possibilities to define own functionals
arbitrary functionals can now be combined
functionals can now be specified using either their number of name identifier
Interfaces:
Reworked interface for ring currents with GIMIC
DOI: 10.1021/acs.jpca.1c07793
added enhanced polarizability interfaces in escf for T-matrix formalism
Speed 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 newly supported features and job types:
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).
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TURBOMOLE V7.7 released