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News and Announcements => News and Announcements => Topic started by: uwe on February 21, 2022, 08:31:28 PM

Title: TURBOMOLE V7.6 released
Post by: uwe on February 21, 2022, 08:31:28 PM

TURBOMOLE V7.6 has been released (December 2021)

see: https://www.turbomole.org/turbomole/release-notes-turbomole-7-6/ (https://www.turbomole.org/turbomole/release-notes-turbomole-7-6/)

New features

• Added Johnson’s local hybrid functional (https://doi.org/10.1063/1.4896302 (https://doi.org/10.1063/1.4896302)) and the (modified) PSTS functional (https://doi.org/10.1103/PhysRevA.78.052513 (https://doi.org/10.1103/PhysRevA.78.052513)), see DOI:https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203)
• Real-time time-dependent DFT (RT-TDDFT) for molecules in riper, see DOI: https://doi.org/10.1002/jcc.26412 (https://doi.org/10.1002/jcc.26412)
  
• Calculations in finite magnetic fields now possible employing DFT, MP2 and CC2 in the 2c (two-component) formalism. Analytical derivatives (Hartree-Fock level only) and excited states calculations (TDHF, TDDFT, GW/BSE, CC2) are possible as well, see https://doi.org/10.3389/fchem.2021.746162  (https://doi.org/10.3389/fchem.2021.746162)
  
• Interface for magnetizabilities with GIMIC https://github.com/qmcurrents/gimic (https://github.com/qmcurrents/gimic), see https://doi.org/10.1021/acs.jctc.1c00203
  
• X2C/DLU-X2C Hamiltonian for ring currents with GIMIC, see https://doi.org/10.1038/s41557-020-00592-z (https://doi.org/10.1038/s41557-020-00592-z)
  
• Current-dependent generalization of the kinetic energy density for
  
  • NMR shifts https://doi.org/10.1021/acs.jctc.0c01223 (https://doi.org/10.1021/acs.jctc.0c01223) https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203)
  • NMR coupling constants https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203) 
  • SCF instabilities https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203)   
• Inclusion of second derivatives of the density to NMR shielding calculations with local hybrids, enabling the use of LH20t and LH14t-calPBE https://doi.org/10.1021/acs.jpca.1c01135  (https://doi.org/10.1021/acs.jpca.1c01135)
  
• Green’s function method GW with local hybrid functionals https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203)
  
• Relativistic BSS/DKH/X2C picture-change correction for expectation values in dscf, ridft, escf, egrad, rirpa, and mpgrad inluding DLU scheme https://doi.org/10.1080/00268976.2020.1755064 (https://doi.org/10.1080/00268976.2020.1755064)
  
• De-aliased pseudospectral semiJK algorithm available in escf, egrad, aoforce, and mpshift – 1c and 2c, full precision and maximum performance without the need of auxiliar quantities https://aip.scitation.org/doi/10.1063/5.0022755 (https://aip.scitation.org/doi/10.1063/5.0022755)
  
• Update Libxc https://www.tddft.org/programs/libxc (https://www.tddft.org/programs/libxc)/ to Version 5.1.4 and added capabilities to define functionals very fine grained using Libxc
  
• New module mkspec for empirically broadening spectra with Gaussians and Lorentzians  with options for scaling and printing the intensities in chemically relevant units. Supported Spectra are Electronic Absorption, Circular Dichroism, Vibrational Absorption, Raman
  
• evib for first order electron-vibration coupling now includes first derivatives of orbital energies with respect to the atomic coordinates and works also for HF/hybrid functionals
  
• Canonical orthogonalization including the possibility to eliminate near-degeneracies in the basis set and auxiliary basis set available
• Linearization for CD-G0W0 now available by default
• TmoleX newly supported features and job types:
  
  • Semi-numerical exchange
  • Oxidation / Reduction Potential
  • DRC/IRC dynamic/intrinsic reaction coordinate calculations
  • Color prediction tool
  • Electron Affinity (EA) and Ionization Energy (IE)
  • Direct-COSMO-RS

Bug fixes

• Corrected prefactor of antisymmetric contribution to the current-density generalization for meta-GGA excitation energies
• Avoid memory leak for range-separated hybrid functionals in mpshift
• Spin constraint in UHF/UKS calculations (fix for an undocumented option)
• Non-zero spin expectation value in Kramers unrestricted two-component DFT calculations during SCF iterations
• Fix plotting of densities in two-component Kramers-restricted and Kramers-unrestricted formalism
• Fixed the plotting of volumetric data in the .cub format in riper
• Fixed bug in the ordering of the axes in the Gaussian cube output by the proper program (selected with the ‘format’ option in the ‘grid’ menu) was fixed, cub output is now consistent with the output with $pointval option in the control file for other Turbomole programs
• Fixed a bug with two-component BSE calculations occurring with minimal basis sets
• Fixed Fukui output missing in a remote template job
• TmoleX problems showing some results after using “Start new job with current data” button are resolved
• TmoleX: Remote Jobs from the graphical user interface, was not exported correctly

Enhancements

• Fundamentally reworked implementations of local hybrid functionals for efficiency, reduced memory demands, and parallelization https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203)
• Improved seminumerical exchange algorithms, available especially in ridft, escf, egrad, aoforce, and mpshift; Memory (RAM) consumption for local hybrids lowered to the same levels as standard functionals; proper symmetry-conserving de-aliasing scheme for seminumerical approaches  https://aip.scitation.org/doi/10.1063/5.0022755  (https://aip.scitation.org/doi/10.1063/5.0022755)
• Improved numerical stability of two-component exchange-correlation kernel with meta-GGAs and local hybrid functionals; Reworked internal thresholds for two-component SCF with local hybrid functionals https://doi.org/10.1021/acs.jctc.1c00167 (https://doi.org/10.1021/acs.jctc.1c00167)
• Improved OpenMP performance https://doi.org/10.1021/acs.jctc.1c00203 (https://doi.org/10.1021/acs.jctc.1c00203) https://doi.org/10.1063/5.0022755 (https://doi.org/10.1063/5.0022755) https://doi.org/10.1021/acs.jctc.1c00167 (https://doi.org/10.1021/acs.jctc.1c00167)
• RI-J support for triplet excitations in TDDFT analytic gradients (egrad)
• RI-J can be circumvented in many cases using the pseudospectral semiJK algorithm if no fitting basis is available
• Reduced disk requirements for vibrational frequency calculations (aoforce)
• Improved behavior of CD-GW (and other GW variants) in case of symmetric molecules
• TD-DFT section of define now estimates optimal amount of RAM for escf/egrad
• Libxc functionals can now also be defined using their names, not only their numbers
• TmoleX: The ‘Remove Inner Cavity’ option when using COSMO was activated by default also for non-template jobs which lead to inconsistent description of fragmented systems and dimers. The default of this option was changed but is still activated for the automated generation of COSMO files for COSMOtherm input generation when using the COSMOtherm job templates
• TmoleX: In the density of states plot, a conversion from atomic units to eV can now be done
• TmoleX: New job type Oxidation / Reduction Potential allows automated calculation of
  
  • reorganization energy (gas phase)
  • electron affinity / ionization energy (gas phase)
  • reduction potential (solvation)
  • change of Gibbs free energy of solvation
• TmoleX: New DRC/IRC job type automates dynamic reaction coordinate (DRC) calculations forward and backward along the imaginary vibrational mode of a transition state structure. Intrinsic reaction coordinates (IRC) calculations can be chosen as option as well as a fuzzy control to smoothly switch between DRC and IRC
• TmoleX: New option to enable semi-numerical exchange calculations Hybrid functionals of all kind need significantly more computational time compared to non-hybrid functionals due to the inclusion of exact Hartree-Fock exchange. Those kind of calculations can be accelerated by using a semi-numerical algorithm for the exchange (senex) within the RI-DFT framework. Especially TDDFT and vibrational frequency calculations do benefit from ‘senex’. In TmoleX it is now possible to use ‘senex’ either in both energy and TDDFT/Frequency calculations, or just in TDDFT/Frequency calculations while using the default linear scaling exchange without numerical approximations for the calculation of the wavefunction
• TmoleX: Calculate and visualize emission and absorption colors from UV/Vis jobs. After pressing the ‘Calculate Color’ button, TmoleX will show the predicted colors for emission and absorption as well as their RGB values
• TmoleX: Enable DCOSMO-RS calculations in the graphical user interface. Allows to run direct-COSMO-RS calculations using pre-calculated COSMO-RS sigma potentials from COSMOtherm to enhance e.g. hydrogen bonds in quantum chemistry calculations using DFT
• TmoleX: The new functional “r2-SCAN-3c” and the associated def2-mTZVPP basis sets are now available. TmoleX sets the gridsize to m4 and the radsize 8 automatically as recommended by the authors
• TmoleX: New job type for Electron Affinity (EA) and Ionization Energy (IE)
• TmoleX: Jobs that have been sent to remote computers got stuck in transfer mode after the connection to the remote machine was interrupted. The retry login option did not work properly. The fixed version uses an icon that indicated that the connection is broken. The retry login option can be used after the connection has been fixed