屹昂计算化学软件(上海)有限公司

 Aeon Computational Chemistry Software (Shanghai) Co. Ltd.

英文   

TURBOMOLE 6.0 Release Note

a) New features:

- SCS-CC2 for ground and excited states. Energies, excitation
energies, gradients, transitions moments, and first order
properties (module ricc2).

- Support of meta-GGA functionals (TPSS and TPSSh) in second
analytical derivative calculations (module aoforce).

- MP2-F12
(module ricc2, preliminary version. H-Ar only, except Na, Mg).

- Gradients for point charges in ricc2 (for QM/MM).

- MP2-COSMO gradients (module rimp2).

- MoleControl: A workflow management script kindly provided by
BASF SE (see usability).

- Usage of difference density for DFT quadrature (see efficiency).

b) Efficiency:

- Difference density speeds up DFT ground state energy calculations
with ridft (serial version only).

- Change of the default optimizer from relax to statpt: More stable
performance in critical cases, handles fixed coordinates more
flexible.

- Improved efficiency in second analytical derivative calculations.

- Parallel gradients and response properties on ADC(2) level fully
working.

c) Usability:

- MoleControl runs and controls Turbomole jobs using Python scripts.
Many user have written their own scripts and programs to organize
their calculations. The idea of this project is to provide a
standardized interface for such workflow developments. It is
intended that the scripts are expanded by the users and
exchanged in the community.

Input generation with define is done by MoleControl, users have to
provide coordinates and the type of job only.

MoleControl can be found as an own file in your ftp home
directory, please read the documentation of MoleControl
for installation instructions.

- Analysis of 2-component wavefunctions.

- the vibration script produces a gnupolt input file, which displays
IR spectra (vibration -spectrum).

- extended export of orbitals to the AOMix program (script t2aomix).

- COSMO calculations with a scaled isodensity cavity for post-SCF
thermodynamic properties with the COSMOtherm program.

- Simplified setup of COSMO calculations (just add $cosmo to the
control), making cosmoprep obsolete.

- Simplified properties and wavefunctions analysis (-proper).

- Added more basis sets to the library like:
d-aug-cc-pVXZ, 6-311G-type, 6-31G-type

- Default settings in parallel version changed:
$numprocs and $parallel_platform keywords obsolete,
fully direct task distribution now reduces I/O in dscf,
improved interoperability of serial and parallel version

d) Bugfixes:

- aoforce with hybrid functionals and RI-J

- spin flip

- parallel PEECM

- 2-component DFT with RIJK

- parallel NumForce
 

屹昂计算化学软件上海有限公司
中国上海市金都路4299-A幢2017室96座,邮编201108
电话: +86 21 5475 9201 传真: +86 21 5475 9202
电子邮箱: info@acc-sh.com