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polyluxus / tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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memory issue with interactive calculations using g09.wrapper #6

Closed polyluxus closed 6 years ago

polyluxus commented 6 years ago

When dealing with large(r) molecules, the default memory set by g09 is not enough. a %mem statement is necessary. The script should at least issue a warning, because it can be rather annoying to receive this kind of error after a couple of minutes.

Since the memory definition for the other commands is also still open, this should also be considered.

polyluxus commented 6 years ago

v0.1.6 now sets GAUSS_MEMDEF, GAUSS_MDEF, and GAUSS_PDEF.