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About This Product
<< Overview >>
■High-speed quantum chemistry calculation software
BIOVIA TURBOMOLE is a non-empirical quantum chemistry calculation software developed by Professor Ahlrichs (Karlsruhe University of Technology, Germany) and colleagues. The introduction of the Resolution of the identity (Rl) approximation speeds up Coulomb integration, which requires a huge amount of calculation time, and reduces the calculation time of Hartree-Fock method, density functional theory (DFT), Møller-Plesset perturbation method, and cluster expansion method. This makes it possible to significantly shorten the time.
BIOVIA TURBOMOLE is used for property calculations such as optical spectra of molecules and analysis of catalytic reactions, and has produced many results.
■High-speed calculation of excited state structure and properties
BIOVIA TURBOMOLE allows you to calculate excitation energy and optimize the excited state structure using time-dependent density functional theory (TD-DFT). It also includes functions for calculating vibrations of circular dichroism spectra (ECD) and excited state structures. BIOVIA TURBOMOLE's high-speed DFT calculation capabilities can handle optimization of excitation energies and excited state structures for relatively large molecules.
■Easier to use with TmoleX
TmoleX is a graphical user interface for BIOVIA TURBOMOLE. You can construct molecular structures, set up calculations, and visualize results.
<< Features >>
■Calculation method
・Hartree-Fock method: RHF, UHF, ROHF
・Interaction method between configurations: CIS, CISD
・Perturbation method: MP2, MP2-R12, MP2-F12, MP3(F12), MP4(F12), SCS-MP2, SOS-MP2, ADC(2), PNO-MP2, PNO-MP2-F12
・Cluster expansion method: CC2 (approx. CCSD), SCS-CC2, SOS-CC2, CCSD, CCSD(F12), CCSD(F12)(T), PNO-CCSD, PNO-CCSD(T)
・Density functional theory: LDA, GGA(BLYP, BVWN, BP, PBE, TPSS), Hybrid(B3LYP, BHLYP, TPSSH), Double Hybrid(B2PLYP), Range-separated(CAM-B3LYP, wB97, wB97X), empirical dispersion
・Relativistic effect: Spin-Orbit, Scalar (DKH)
・post-KS method: RPA, GW
・Solvent effect: COSMO
・External field settings: point charge, electrostatic field, PEEC, FDE
・Quantum molecular dynamics method: BOMD (constant energy, constant temperature)
・Periodic boundary condition: 1 to 3 dimensions
■Structure prediction/reaction analysis
・Structural optimization calculation: steepest descent, DIIS, CG, quasi-Newton, quasi-Newton-Raphson, TRIM
・Transition state search: TRIM
・Other: Minimum-energy crossing point optimization, reaction path search using chain-of-states method, structure search using genetic algorithm
■Property calculation
・Thermodynamic properties: enthalpy, entropy, chemical potential, molar specific heat, etc.
・IR spectrum, Raman spectrum
・Ultraviolet/visible absorption spectra (spin-orbit interaction can be considered)
・Electronic/vibrational circular dichroism spectrum
・NMR: Shielding constant, coupling constant
・(Frequency dependent) polarizability
・Primary non-insulating coupling
・Primary electron vibration coupling
・Atomic charge: Mulliken, ESP
■Excited state calculation
・Excitation energy: CIS, CISD, CC2, ADC(2), TD-DFT, TD-HF, BSE
・Excited state structure optimization: TD-DFT, TD-HF, CIS(D), ADC(2), CC2
・Excited state energy second derivative: TD-DFT, TD-HF, CIS(D), ADC(2), CC2
・Excited state quantum molecular dynamics calculation: TD-DFT, TD-HF
・Transition moment between excited states: CC2
■Higher speed
・Speed up Coulomb integral: RI-J, RI-JK, MARI-J
・Parallel calculation: Intel MPI, OpenMP
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Product
Quantum chemistry calculation software BIOVIA TURBOMOLE
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