Command Prompt Batch Execution Of Gaussian 03 In Windows

The following is a workaround to avoid the use of the Gaussian 03 interface in Windows, specifically the batch control file (bcf) queuing method that freezes progression when jobs crash (nothing less productive than having the first job in a queue of 50 stall on a Friday evening).

The procedure calls the Gaussian 03 executable directly from its folder (which should be C:\g03w in a default install) and requires specifying the path as part of the batch process. With the new path and the GAUSS_EXEDIR set (so g03.exe can find and access all of Gaussian’s sub-programs), a batch file can be generated to run jobs automatically that, when the job fails, progresses to the next file in the series. Create a file like the following and save it as a .bat file in the directory containing the .gjf files. Then, just double-click on the .bat file to run.

g03.exe file1.gjf file1.log
g03.exe file2.gjf file2.log

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