GaussView
Overview
GaussView makes using Gaussian 03 simple and
straightforward:
- Sketch in molecules using its advanced 3D Structure Builder, or
load in molecules from standard files.
- Set up and submit Gaussian 03 jobs right from the
interface, and monitor their progress as they run.
- Examine calculation results graphically via state-of-the-art
visualization features: display molecular orbitals and other surfaces, view
spectra, animate normal modes, geometry optimizations and reaction paths.
GaussView supports all Gaussian 03 features, and it
includes graphical facilities for generating keywords and options, molecule
specifications and other input sections for even the most advanced calculation
types. GaussView makes it simple to set up ONIOM layers, unit cells for
Periodic Boundary Conditions jobs, CASSCF active spaces, molecule
specifications for transition structure optimizations using the STQN method,
and so on.
GaussView includes an advanced Molecule Builder. You can
use it to rapidly sketch in molecules and examine them in three dimensions. You
can build molecules by atom, ring, group, amino acid and nucleoside, and you
can also open PDB and other standard molecule files (hydrogen atoms can be
added automatically with excellent accuracy and reliability).
GaussView can graphically display a variety of
Gaussian calculation results, including the following:
- Molecular orbitals
- Atomic charges
- Surfaces from the electron density, electrostatic potential,
NMR shielding density, and other properties. Surfaces may be displayed in
solid, translucent and wire mesh modes.
- Surfaces can be colored by a separate property.
- Animation of the normal modes corresponding to vibrational
frequencies.
- Animation of the steps in geometry optimizations, potential
energy surface scans, intrinsic reaction coordinate (IRC) paths, and molecular
dynamics trajectories from BOMD and ADMP calculations.
For further details on GaussView's capabilities please visit the
GaussView borchusre by visiting URL
http://www.gaussian.com/g_brochures/gv.htm.
Features at a Glance
GaussView Feature at a Glance note are available from the
Gaussian web site
by visiting URL
http://www.gaussian.com/g_brochures/gv_list.htm. These notes contain
very important information on the new features available in our
GaussView version, functional differences from earlier
releases you may have used, and important information on bug fixes. It is
highly recommended you review these notes.
Setup
GaussView requires no special setup. However if you plan to
run Gaussian 03 applications from within the GaussView
environment then you must set up the Gaussian environment
prior to starting GaussView. Please refer to the
Gaussian
system documentation for details.
GaussView is an interactive application so its use on
the interactive login cluster such as hammer is strongly recommended.
GaussView also requires a lot of network traffic for its gui
so it is recommended that you use a fast network when connecting. An X
server must be available in order to display GaussView. Most Linux
users should have an X server running by default. Windows users should
refer to the User Guides
for information on X servers such as Xming or Cygwin.
Usage
To start GaussView simply type
'gview'
at the command prompt.
Upon successful startup the following screen will appear:
Help and Tutorials
GaussView has an on-line help system available. To use it, simply
navigate to the 'Help' tab in the main GaussView window.
On-line documentation is available from the Gaussian web site
by visiting the link
http://www.gaussian.com/g_gv/gvtop.htm
On-line tutorials are available from the Gaussian web site
by visiting the link
http://www.gaussian.com/g_gv/tutorials.htm
Citing Gaussian
Our license agreement with Gaussian, Inc. requires that
all scholarly works created using
the Gaussian 03 package, including GaussView
cite the use of Gaussian. The required and
proper citation information may be found on the Gaussian website at URL
http://www.gaussian.com/citation.htm
Further Information
Further information on Gaussian 03 and other products offered by
Gaussian, Inc. may be found on the Gaussian web site at URL
http://www.gaussian.com.
Please send questions or suggestions about this web page to beatnic@aset.psu.edu
ASET | ITS | Penn State
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