Turbomole Update
28 09 18 - Filed in: computational chemistry
There is a new Turbomole release
TURBOMOLE has been developed to provide a fast and stable code to treat molecules for industrial application. With the TUBROMOLE implementation of RI-DFT, one of the fastest DFT methods will be available at your fingertips.
TURBOMOLE V7.3 (July 2018) New features:
- PNO-CCSD(T0) and PNO-CCSD(T) energies for closed-shell systems [1]
- new DFT-D4 dispersion correction based on xTB [2]
- modernized NMR (with RI-J, COSMO, meta-GGAs, low-order scaling HF-exchange, SMP parallelization) [3]
- VCD spectra using COSMO
- periodic DFT with larger basis sets (treatment of linear dependency)
- two-photon absorption cross sections and analytic frequency-dependent hyperpolarizabilities with TDDFT/TDHF [4]
- X2C gradients for 1- and 2-component DFT, full X2C and DLU-X2C [5]
- vibronic absorption/emission spectra (new module: radless) [6]
- CC2 vertical excited states with COSMO [7]
- NTO (natural transition orbitals) for TDDFT
- RI-GW based on dRPA (very fast GW and BSE) [8]
Efficiency:
- GW and Bethe-Salpeter based on fast dRPA
- support of RI-J and linear scaling HF exchange in NMR calculations
- PNO-MP2 closed shell energy calculations significantly more efficient
Usability:
- new scripts for parallel execution which recognize the most frequently used queuing systems
TmoleX (4.4) now supports:
- PNO-MP2, PNO-CCSD, PNO-CCSD(T0) and PNO-CCSD(T)
- DFT-D4 dispersion correction
- X2C relativistic two-component treatment for spin-orbit coupling terms, and new X2C basis sets
- Fukui indices and functions (calculation and visualization)
- movie exports to mp4 file format
- B97-3c functional
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