Gaussian 03M

• Order Now
• View Pricing
• Download a Demo
• Request a Quote
• Make Enquiry

Introduction

Gaussian 03M is a complete implementation of Gaussian 03 for the Mac OS X environment.

Gaussian 03M 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 hyperfine spectra.

Gaussian 03M 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.
• Pricing