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Software Turbomole

The geometry file is the input information for the following quantum chemical calculation, as shown in Figure 9.6. The software Turbomole [15, 16] is used for the density functional theory (DFT) calculation with COSMO boundary condition (i.e., the dielectric constant e = oo). The software needs some additional input information. The exchange functional from Becke [17-19], the correlation functional from Perdew et al. [20, 21], and the TZVP basis set [22, 23] are specified. The COSMOtherm-optimized atomic radii are used [24]. The result of the COSMO... [Pg.196]

Time-dependent density functional theory (TDDFT) is the extension of density functional theory (DFT) (see Chapter 2.39) to time-dependent problems. It has become popular in chemistry since formulations have appeared that allow excitation energies and other important properties to be easily implemented in standard DFT software packages, including Gaussian, ADF, Turbomole, CADPAC, Q-Chem, and several others. [Pg.511]

Parallel Quantum Solutions (PQS) - Pulay s integrated software system Turbomol -Colgone99 -DGauss -... [Pg.142]

The programs Gaussian, GAMESS, Q-Chem, Jaguar, Turbomole, Molpro, NWChem, Spartan, ORCA, and HyperChem (Section 15.14) all contain KS DFT modules. Some programs that only do KS DFT calculations are ADF (www.scm.com) and deMon (www. demon-software.com). [Pg.563]

There are a multitude of software paekages (both commercial and noncommercial) available for modem quantum chemical calculations on molecular systems, of which the most eommonly used are ADF, GAM ESS (US version), GAMESS-UK, Gaussian09, Jaguar, NWChem, HyperChem, Orca and Turbomole. Some of these are also capable of periodic calculations on solids and surfaces (especially ADF and NWChem) but there are other software paekages specifically tailored for modelling of the solid state, in partieular Castep and Crystal. Modelling of species in... [Pg.229]

Development and wide distribution of software (Gaussian, GAMESS, CADPAC,44 Turbomole, .46 aCES 11,47 Molpro,4s GRADSCF,49 etc.)... [Pg.21]

See other pages where Software Turbomole is mentioned: [Pg.216]    [Pg.202]    [Pg.179]    [Pg.183]    [Pg.201]    [Pg.92]    [Pg.253]    [Pg.300]    [Pg.3]    [Pg.160]    [Pg.128]    [Pg.440]    [Pg.483]    [Pg.23]    [Pg.314]   
See also in sourсe #XX -- [ Pg.3 ]

See also in sourсe #XX -- [ Pg.125 ]



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