Aeon Computational Chemistry (Shanghai) Co. Ltd.

屹昂计算化学软件(上海)有限公司

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TURBOMOLE 6.2 Release Note

a) New features:

- initial implementation of CCSD, CCSD(F12) variants, and CCSD(T) (module ricc2)

b) Efficiency:

- LHF is now parallelized with OpenMP (module dscf)

c) Usability:
- TmoleX 3.0:
+ the molecule builder has been re-engineered
+ MOPAC7 is included as a pre-optimizer
+ the job type selection has been laid out results oriented
+ a visualization of spectra has been implemented
+ new way of how to define and run PES scan jobs
+ more features of Turbomole can be used now

- LHF supports up to h-functions and heavy elements with ECP;

- '$pointval xc' option, to plot exchange-correlation potential
on an user-define grid

- new MoleControl version 2.1 with enhanced features and an easier
installation procedure

d) Bugfixes:

- the sign of electronic rotatory dispersion has been corrected (module escf/egrad)

- various bugfixes for the the gobal array (GA) version (module ridft_ga/rdgad_ga)
 

Aeon Computational Chemistry, Co. Ltd.
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Tel: +86 21 5475 9201 Fax: +86 21 5474 9202
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