How To Install Gaussian 09 Linux Ubuntu

Running Gaussian (Unix-based) Running Gaussian This section describes the operating system commands required to execute Gaussian on Unix-based computer systems. See the additional instructions accompanying the program for the equivalent information for other operating systems. This discussion assumes that the program has already been installed.

Running Gaussian involves the following activities: • Creating Gaussian input describing the desired calculation. • Specifying the locations of the various scratch files. • Specifying resource requirements. • Initiating program execution, in either interactive or batch mode.

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In this section, we will assume that a basic Gaussian input file has been created, and our discussion will examine the remaining three items on the list. Specifying Scratch File Handling and Location Gaussian uses several scratch files in the course of its computation. They include: • The Checkpoint file: name. Chk • The Read-Write file: name. Rwf • The Two-Electron Integral file: name. Int (empty by default) • The Two-Electron Integral Derivative file: name.

D2e (empty by default) • The scratch file: name. Skr By default, these files are given a name generated from the process ID of the Gaussian process, and they are stored in the scratch directory, designated by the GAUSS_SCRDIR environment variable (UNIX). You may also see files of the form name. Inp in this directory. These are the internal input files used by the program. If the environment variable is unset, the location defaults to the current working directory of the Gaussian process. By default, these files are deleted at the end of a successful run.

However, you may wish to save the checkpoint file for later use in another Gaussian job, for use by a visualization program, to restart a failed job, and so on. This may be accomplished by naming the checkpoint file, providing an explicit name and/or location for it, via a%Chk command within the Gaussian input file. Here is an example:%Chk=water This command, which is placed at the beginning of the input file (before the route section) gives the checkpoint file the name water.chk, overriding the usual generated name and causing the file to be saved at job conclusion. In this case, the file will reside in the current directory.

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However, a command like this one will specify an alternate directory location as well as filename:%Chk=/chem/scratch2/water If disk space in the scratch directory is limited, but space is available elsewhere on the system, you may want to split the scratch files among several disk locations. The following commands allow you to specify the names and locations of the other scratch files:%RWF= path Read-Write file%Int= path Integral file%D2E= path Integral Derivative file In general, the read-write file is by far the largest, and so it is the one for which an alternate location is most often specified. Splitting Scratch Files Across Disks Gaussian 09 can address single scratch files of up to 16 GB on 32-bit operating systems such as Windows and IA32 Linux.