User`s guide

3. Running Jobs
NMR
A NMR calculation computes the absolute NMR shifts of each atom in the molecule. The NMR
shifts of H and C relative to TMS are also provided for the default basis sets. Proton and carbon
NMR spectra can be visualized from the job results page.
High Accuracy Methods
A High Accuracy Method is a compound method, such as G2, which results in energy calculations
that are accurate to within several kcal/mol for most molecules.
Other
A user specified calculation type may be specified, e.g., “CBS” for the Complete Basis Set
compound method in Gaussian. Keywords for other calculations can be found in the
documentation that comes with each computational engine. When specifying a calculation type, it
is recommended that Preview Input File be checked, so that the input file can be verified and
optionally edited.
C. Gamess
Gamess (General Atomic and Molecular Electronic Structure System) is a general ab initio
quantum chemistry package that is freely available from the Gordon research group at Iowa State
University (http://www.msg.ameslab.gov/GAMESS/GAMESS.html).
The Job Options and Advanced Options pages for Gamess are described below.
Configure Gamess Job Options Page
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