is the union of Wavefunction's versatile, easy-to-use Spartan
interface with fast, computational algorithms from Schrödinger's
TITAN has a fully-featured graphical interface that many consider to
be the best in the business. In very little time, you can build and
manipulate molecules, display computed graphics, and see the answers
to your most complex chemistry questions.
TITAN provides a wide range of computational methods to the PC
Windows environment in order to address the needs of educators,
bench chemists, and professional molecular modelers. All methods are
easily accessed via the seamless graphical interface, putting real
computational power just a few clicks away.
Molecular Mechanics. TITAN provides both SYBYL and MMFF94, a new
generation force field parametized especially for organic molecules
Semi-Empirical. Semi-empirical methods are a melding of the quantum
mechanical framework with approximations, empirical data, and
parameters. TITAN includes MNDO, MNDO/d, AM1, and PM3 including
parameters for transition metals.
Hartre-Fock Molecular Orbital. Hartree-Fock models remain a mainstay
for quantitative investigations of structure and energetics.
Functional Theory (DFT). Density functional models introduce
electron correlation in an explicit manner and often provide
equivalent results to more costly (time consuming) techniques such
as MP2. A variety of popular functionals are included in TITAN,
including SVWN (local density model), gradient corrected BP and BLYP
models and the hybrid B3LYP model.
"Localized" MP2 is a reliable and computationally efficient way to
introduce introduce electron correlation via the popular MP2
All-Electron and Pseudopotential Basis Sets. TITAN offers a full
range of Gaussian basis sets for Hartree-Fock, density functional,
and LMP2 calculations. All electron basis sets include (among
others) 3-21G, 6-31G* and cc-pVTZ with extensions for additional
polarization functions and/or diffuse basis functions.
Pseudopotential basis sets include LAV3P, LAVCP and LACV3P with
extensions for polarization and/or diffuse basis functions.
Solvation. TITAN provides the SM5.4 model for quantitative estimates
of aqueous solvation energies.
Properties Calculations. Including QSAR Descriptors and Vibrational
Extended QSAR descriptors.