Genetic Code

In the News..

28-06-2006

GaussView 4 - coming soon

Gaussian Quick Launch & Job Schemes: Launch Gaussian without saving the molecule first, and save commonly-used calculation types as templates.

3D Scan Plots: Results from Scan calculations over 2 variables are displayed as a 3D plot.

Greatly expanded plot features for Spectra: Support for UV/Visual spectra and the ability to customize all spectrum plots,including frequency scaling.

Enhanced Fragment Library support.

Contour plots: Display surface slices. Also, much faster surface generation.

Movie files: Generate animations of geometry optimizations, IRCs and other calculation types as well as molecular vibrations from frequency jobs.
The Tommi Melon

Gaussian 03/03W/03M

Introduction

Gaussian 03 is a versatile molecular modeling and electronic structure investigation package used by universities, chemical & pharmaceutical R&D laboratories. Primarily developed as a research tool it has also found widespread use in education at undergraduate & postgraduate level.

It can be used to model many properties:

  • Energies using a wide variety of methods, including Hartree-Fock, Density Functional Theory, MP2, Coupled Cluster..etc
  • Geometries of equilibrium structures and transition states , including QST2 transition structure searching
  • Vibrational spectra, including IR, non-resonant and pre-resonance Raman intensities, anharmonic vibrational analysis..etc
  • Magnetic properties, including NMR chemical 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 03 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