Nov 30, 2010 - Linux Binary Gaussian 09 Installation Instructions. Taken and modified from the README.BIN for my environment. This deserve hightlight for. Apr 25, 2017 - If you need to install Gaussian in your desktop computer, there is an. #add to.cshrc at home directory (use gedit, xed.

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. 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. 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.

There is no need to split scratch files into 2 GB files. The 16 GB total scratch space limit is inherent in 32-bit integers, however, and splitting the scratch file will not overcome it. An alternate syntax is provided for splitting the read-write file, the Integral file, and/or the Integral Derivative file among two or more disks (or file systems). Here is the syntax for the%RWF command:%RWF= loc1, size1, loc2, size2, where each loc is a directory location or a file pathname, and each size is the maximum size for the file segment at that location. Gaussian will automatically generate unique filenames for any loc which specifies a directory only.

On UNIX systems, directory specifications (without filenames) must include a terminal slash. By default, the sizes are in units of 8-byte words. This value may also be followed by KB, MB, GB, TB, KW, MW, GW or TW (without intervening spaces) to specify units of kilo-, mega-, giga- or tera-bytes or words. Note that 1 MB = 1024 2 bytes = 1,048,576 bytes (not 1,000,000 bytes).

A value of -1 for any size parameter indicates that any and all available space may be used, and a value of 0 says to use the current size of an existing segment. -1 is useful only for the last file specified, for which it is the default. For example, the following directive splits the read-write file across three disks:%RWF=/dalton/s0/,4GB,/scratch/,3GB,/temp/s0/my_job,-1 The maximum sizes for the file segments are 4 GB, 3 GB, and unlimited, respectively. Gaussian will generate names for the first two segments, and the third will be given the name my_job. Note that the directory specifications include terminal slashes. Due to limitations in current UNIX implementations, -1 should be used with caution, as it will attempt to extend a file segment beyond all remaining disk capacity on these systems; using it will also have the side effect of keeping any additional file segments included in the list from ever being used.