Gaussian 09M

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Introduction

Gaussian 09M is a complete implementation of Gaussian 09 for the Mac OS X environment.

Gaussian 09M 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.
  • 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.

 

 

 

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