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CKX

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[资源] 免费专业量子化学软件TURBOMOLE

http://www.turbomole.com/

TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe. Until 2007 the main development of the program was conducted by students and postdoctoral researches in the group of Ahlrichs, who usually changed their field of work after leaving the group. Therefore, the code was well localized at and, consequently, owned by the University of Karlsruhe. However, in the last years the situation has changed. Reinhart Ahlrichs is retired now and several people, who started their work with TURBOMOLE in Karlsruhe, still make significant contributions and feel responsible for the program, but do no longer reside in Karlsruhe. It was thus necessary to arrange the development of TURBOMOLE in a different manner, namely as a company.

In 2007, the TURBOMOLE GmbH (Ltd) was founded by the main developers of the program: R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka and F. Weigend. The company took over the responsibility for the coordination of the scientific development of the program, to which it holds all copy and intellectual property rights.

TURBOMOLE Version 6.3
New features:
•parallel SMP version for
◦2nd analytic derivatives (aoforce)
◦TDDFT excited state energies and gradients (escf and egrad)
◦CCSD and CCSD(T) (ricc2)
•symmetry in CCSD and CCSD(T) for D2h and its subgroups (ricc2)
•vibrational frequency calculations are now restartable (aoforce)
•TDDFT vertical excitation energies with full COSMO solvation treatment (escf)
•first-order nonadiabatic couplings (TDDFT and TDHF)
•CCSD(F12*) as a more cost-efficient alternative to CCSD(F12)
•two-component MP2-F12 energy calculations for spin-orbit coupling (module ricc2)
•property-optimized Gaussian basis sets
◦addition of diffuse functions to the Karlsruhe basis sets: def2-SVPD, def2-TZVPD, def2-QZVPD
•new segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials
•support for DFT-D3 dispersion correction (original code from Grimme group), including 2nd derivatives with module aoforce (new keyword $disp3)
http://www.cosmologic.de/index.p ... &license=accept

[ Last edited by ben_ladeng on 2011-6-7 at 13:49 ]

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