Introduction
Gaussian 03W is a complete implementation of Gaussian 03 for the Windows environment.
Gaussian 03W can be used to model many properties:
- Energies using a wide variety of methods, including Hartree-Fock, Density Functional Theory, MP2, Coupled Cluster, and high accuracy methods like G3, CBS-QB3 and W1U.
- Geometries of equilibrium structures and transition states (optimized in redundant internal coordinates for speed), including QST2 transition structure searching.
- Vibrational spectra, including IR, non-resonant and pre-resonance Raman intensities, anharmonic vibrational analysis and vibration-rotation coupling.
- Magnetic properties, including NMR chem-ical shifts and spin-spin coupling constants.
- Spectra of chiral molecules: optical rotations, VCD and ROA.
- G tensors and other contributions to hyper-fine spectra.
Gaussian 03W can study compounds and reactions under a wide range of conditions:
- In the gas phase and in solution.
- In the solid state, using the Periodic Boundary Conditions facility.
- Excited states can be studied with several methods: CASSCF and RASSCF, Time Dependent DFT and SAC-CI.
- The Atom Centered Density Matrix Propagation (ADMP) method can be used to perform molecular dynamics simulations in order to study reaction paths and product state distributions.
System Requirement
Processor: Intel Pentium III, Pentium 4, Celeron, Xeon, or AMD Athlon AMD Phenom/Barcelona processors are not currently supported.
Operating System: Microsoft Windows XP, Server 2003, Vista (Home Basic, Business and Ultimate)
Memory (RAM): 256 MB (512 MB recommended)
Disk: 100 MB (G03W storage); and 500 MB or more (scratch space) |
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