You should recall that this method is the simplest and leastĪccurate method, in that it does not take into account electron-electronĬorrelations. For the simple problems in this session, we'll use the Hartree-FockĪpproximation. Variety of keywords and options for controlling the computation.Īpproximation method: the approximation method is known as the "modelĬhemistry". The route section is specfied by the "#" character,Īnd is followed by a blank line. This section controls the computation by selecting the type of approximationĪnd basis set to be used.
We will probably not make use of this option, in which case, that section can be left out entirely. A checkpoint file can be requested by the use of Which can be used to format the checkpoint files for analysis by humanĮyes or visualization software. There are, however, several utility programs, such as "formchk", Generally, the checkpointįiles are useful only to the program, not to you as output files to beĮvaluated. Structures, wavefunctions, and force constants. TheĬheckpoint file serves to store useful intermediate datasets, such as The most common scratch file is the "checkpoint" file. The Link0 section has the purpose of establishing scratch files to be This reading explores in more depth each of the sections above. They have to be there, and forgetting the blank lines, especially the one at the end of the file, is the foremost reason why beginning users of Gaussian94 don't get successful runs! Line ?+1-?: Variables section - listings of variables to Line 6-?: Molecule specification - gives the structure Line 4: Title section - provides a title for Line 2: Route section - specifies the type of job, Line 1: Link0 section (not used in Lab 1, defines the location of For example, a water file might be titled "water.inp".įor Gaussian94 input files is as follows: This file should have the extention ".inp". To submit a job to Gaussian94, the user creates a relatively simple input file. Gaussian94 requires very little user input. G94 Info: Input Files Creating Gaussian 94 Input Files
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