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##### News and Announcements / Turbomole 7.2 released

« Last post by**turbomaster**on

*July 26, 2017, 05:46:41 pm*»

TURBOMOLE V7.2 has been released (July 2017)

**New features:**- VCD spectra (Hartree-Fock and DFT) [1]
- Vibrational frequency calculations with COSMO
- Periodic boundary conditions: [2]
- optimization of unit cells
- density of state plots
- plots of crystal orbitals
- improved OpenMP parallelization
- in core storage of RI integrals
- Bethe-Salpeter excitation energies [3]
- two-photon transition moments at CC2 level [4]
- local hybrid functionals [5]
- phosphorescense lifetimes using (SOC-PT-)CC2 [6]
- AIM critical points (attractors, bonds, rings, others)
- Fukui functions
- PBE and PBE0 functionals for NMR chemical shieldings
- new functionals: B97-3c and SCAN [7]
- Nonadiabatic molecular dynamics using spin-unrestricted TDDFT [8]

**Efficiency:**- new and more stable TDDFT solver [9]
- faster and more stable RI-RPA
- GlobalArray library removed, new shared-memory implementation for MPI jobs (ridft/rdgrad)
- new OpenMP/MPI hybrid parallelization of dscf, grad, aoforce, ricc2, pnoccsd
- internal full 64bit data model as default (former 'huge' version)

**Usability:**- reduced output of parallel versions (no slave.* files any more)
- usage of internal 64bit data models lead to virtually no limitations for size of the molecules or memory usage
- TmoleX 4.3
- AIM (atoms in molecules) visualization of critical points
- Project/Job management: change order of jobs, move jobs from one project to another project
- better support for periodic boundary condition calculations (cif file import, optimization of the unit cell, weight derivatives,...)
- builder with stereochemical description (R/S) and modifications
- density of states
- new job template editor
- SMILES support (also in batch jobs)
- easier and interactive generation of population properties (Mulliken, NBO, Loewdin, Wiberg, Paboon)
- improved combinatorial library tool

- K. Reiter, M. Kuehn, and F. Weigend,

Vibrational circular dichroism spectra for large molecules and molecules with heavy elements

The Journal of Chemical Physics 146, 054102 (2017)

DOI: http://dx.doi.org/10.1063/1.4974897 - R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka,

Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Method: Analytical Gradients

J. Comput. Chem. 2016, 37, 2518-2526

http://onlinelibrary.wiley.com/doi/10.1002/jcc.24477/full - K. Krause, W. Klopper

Implementation of the Bethe-Salpeter equation in the TURBOMOLE program

J. Comput. Chem. 2017, 38, 383-388

DOI: http://dx.doi.org/10.1002/jcc.24688 - D. H. Friese, C. Haettig, K. Ruud

Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation

Phys. Chem. Chem. Phys. 2012, 14, 1175-1184

DOI: http://dx.doi.org/10.1039/C1CP23045J - H. Bahmann, M. Kaupp

Efficient self-consistent implementation of local hybrid functionals

J. Chem. Theory Comput., 11, 1540-1548, (2015)

DOI: http://dx.doi.org/10.1021/ct501137x

S. Klawohn, H. Bahmann, M. Kaupp

Implementation of molecular gradients for local hybrid density functionals using seminumerical integration techniques

J. Chem. Theory Comput. 12, 4254-4262, (2016)

DOI: http://dx.doi.org/10.1021/acs.jctc.6b00486

T. M. Maier, H. Bahmann, M. Kaupp

Efficient semi-numerical implementation of global and local hybrid functionals for time-dependent density functional theory.

J. Chem. Theory Comput. 11, 4226-4237, (2015)

DOI: http://dx.doi.org/10.1021/acs.jctc.5b00624 - B. Helmich-Paris, C. Haettig, C. van Wuellen

Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States

J Chem Theory Comput. 2016, 12(4), 1892-904

DOI: https://doi.org/10.1021/acs.jctc.5b01197 - SCAN: https://arxiv.org/ftp/arxiv/papers/1511/1511.01089.pdf

B97-3c: S. Grimme et al, in preparation - J. C. Vincent, M. Muuronen, K. C. Pearce, L. N. Mohanam, E. Tapavicza, F. Furche

That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation

J. Phys. Chem. Lett., 7, (2016), 4185 - 4190

http://dx.doi.org/10.1021/acs.jpclett.6b02037 - F. Furche, B. Krull, B. D. Nguyen, J. Kwon

Accelerating molecular property calculations with nonorthonormal Krylov space methods

J. Chem. Phys., 144, (2016), 174105

DOI: http://dx.doi.org/10.1063/1.4947245