Gaussian output

Gaussian users will find that Q-Chem feels familiar. The ASCII input format is a bit more wordy than Gaussian it is more similar to GAMESS input. The output is very similar to Gaussian output, but a bit cleaner. The code can easily be used with a job-queueing system. 

Gaussian output indicates the number of basis functions for a molecule in its output, just below the standard orientation ... 

The thermal corrections in the table are taken from the line labeled Thermal correction to energy in the Gaussian output. 

All of the geometry optimizations for acetyl radical produce similar structures. Here are the predicted spin densities (labeled Total atomic spin densities in the Gaussian output) ... 

The results of a potential energy surface scan appear following this heading within Gaussian output ... 

The predicted energies in solution are generally given in the same location within the Gaussian output as for gas phase calculations, with the following variations ... 

Gaussian output is also set off from normal text, set in fixed-width type, and enclosed in a shadowed box. Comments about the output are set in red sans-serif type and appear to the left of the output ... 

The line beginning with is the route section for this job. The first line of the route section always begins with a pound sign in the first column (UNIX folks this is not a comment marker). T requests terse output from the program (only the essential results), alone requests normal (traditional) Gaussian output, and P requests more detail in the output file. 

This concludes the UNIX and VMS-specific portion of the tutorial. Turn to page xlix to continue learning about Gaussian, where we examine Gaussian output. 

Allow the job to complete executing, and leave the program open as we ll use this setup when we look at Gaussian output in the next major section of this chapter. 

Cabaniss, S., Propagation of Uncertainty in Aqueous Equilibrium Calculations Non-Gaussian Output Distributions, Anal. Chem. 69, 1997, 3658-3664. 

Table 1 Example of Gaussian Output. The Different Thermodynamic Quantities...

Table 2 Example of Gaussian Output. Single Imaginary Frequency for a TS...

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