T82-2023 Notification regarding BIOVIA TURBOMOLE 2024

User Story

Description

SOLCHEM-1747

Enhancements of TURBOMOLE command line version:

·       Improved parallel (OpenMP) performance of periodic DFT (riper)

·       simplified COSMO input (automatic selection of dielectric constant and refractive index based on solvent name for many solvents)

·       Add soscal throughout all spin-orbit features in ridft, rdgrad, escf, mpshift, riper

·       Automatic orbitalshift for 2c SCF (previously automatic was read but ignored, i.e. closedshell shift was used) https://arxiv.org/abs/2305.03817

·       Superposition of atomic densities: Hückel occupation https://arxiv.org/abs/2305.03817

·       Automatic selection of isotopes for NMR and EPR according to experimental standards

·       New flag $epr for simultaneous calculation of all EPR properties (HFC, g-tensor, EFG/NQI, ZFS) with restart option

·       compatibility with the "treams" package for the simulation of multiscale and photonic devices https://github.com/tfp-photonics/treams/tree/main  

·       further improved seminumerical algorithms, improved available small grids

·       All GW and BSE functionality is now fully available on GPUs

·       Basis Sets:

o  Addition of pob-DZVP-rev2 and pob-TZVP-rev2 basis sets and the corresponding ECPs, useful for periodic DFT calculations with riper

o  Dyall basis sets for the light elements

o  Added all basis sets and ECPs of Dolg

o  Restructured basen library for ECPs

·       Fixes:

o  Fix NICS output for large distances and correct wording

o  Fix libxc output with D3 in aoforce

o  Fixed input for pseudospectral methods in mpshift, redirects to senex

o  Improved GIMIC interface, i.e. delete files which are not needed for GIMIC Version 2

o  Fixed memory leaks for LHF gradients

o  Fix DFT grids with fullshell in mpshift

o  Fix simultaneous use of $esenex and LHF in mpshift

o  Fix keyword $intsdebug

o  Fixed memory leaks in evib

SOLCHEM-864

TmoleX: New method GW and excitation energies based on GW using BSE (Bethe-Salpeter Equations) available in the graphical user interface. 

SOLCHEM-1357

TmoleX: list of files to copy back from external runs is now customizable

SOLCHEM-1090

When working with several displays which use different scaling factors, users experienced issues with incorrect sizing of dialogs and missing scrollbars. These issues have been fixed and the UI should appear appropriately.

SOLCHEM-1206

The default fonts and font sizes of the Solvation Chemistry application UIs was changed for better readability if scaling of the display is used.

SOLCHEM-1624

The following third party libraries have been updated to a newer and/or bugfixed version: 1. jogl library from 2.4.0 to 2.5.0-rc  2. CDK library from 2.7.1 to 2.8 4. Synthetica from 3.4.1 to 3.5.0 5. gson from 2.9.0 to 2.10.1 6. MariadbClient from 2.7.2 to 3.1.4 7. SQLite library 3.36.0.3 to 3.42.0.0 8. POI library from 5.2.2 to 5.2.3

User Story

Description

SOLCHEM-1657

TmoleX: Generation of natural transition orbitals (NTO) for TDDFT excited states failed for unrestricted cases. Visualization of those NTOs was not possible.

SOLCHEM-1137

TmoleX: Stopping and restarting a DFT energy calculation from within the graphical user interface resulted in an error in the BIOVIA TURBOMOLE 2023 release. 

SOLCHEM-1148

TmoleX: Freezing molecular orbitals fails if no molecular orbitals have been generated. TmoleX now gives a warning message and suggests to generate new orbitals first. 

SOLCHEM-1152

TmoleX: Stopping a remote redox job could result in failures to copy back the intermediate results from the remote machine. 

SOLCHEM-1352

TmoleX: Batch jobs in demo mode of TmoleX which contain molecules that cannot be processed in the demo version due to its limitations did not end correctly.

SOLCHEM-1389

The pot file format of COSMOtherm 2022 has changed, the new format is now supported by the DCOSMO-RS option of Turbomole. 

SOLCHEM-1561

Vibrational frequencies (using the aoforce module) failed to run with DFT-D3 dispersion correction if one of the DFT functions of the XCFun library was used. 

SOLCHEM-1594

Single-atom COSMO calculations failed when using the FINE cavity if the atom was not located in the origin.

SOLCHEM-1616

TmoleX: Files of remote jobs with double quotes in the files name are not downloaded to the client.

SOLCHEM-1619

The right-mouse menu entries for the generation of Natural Transition Orbitals (NTO) have been reworked to avoid confusion on how to visualize.

SOLCHEM-830

TmoleX: Variables that can be added to the script for queuing systems in the remote execution window have been placed at the end of the script by default. This was change to the cursor position to ease the input generation. 

SOLCHEM-851

Installation instructions now include the information that installations in paths that contain certain characters like @ or # will fail to work.