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How to use PC-Gamess
As said PC-Gamess/FireFly is an ab initio program, which reads molecular data and
calculations settings and gives results in an output file. It needs no GUI. The “exchange”
with this program are the Input/Output files only.
For visualizing calculated molecules one need a tool like MacMolPlt, which at it self
can't perform quantum chemistry calculations.
In this chapter we want to see how the exchange with trough ASCII-files works.
We will learn, how an input-file looks like and how to start different runtypes
(optimization, single point energy, surface, thermodynamics, .... ) with different basis
sets and calculations levels.
Then we looks how pc-gamess “present” us the results, and how we can make further
calculations with done runs.
Overview
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