On 06/10/17 23:26, Xianghai Sheng wrote:
Hi,
I noticed that gaussian input file (.com, .gjf) is not a readable format
by openbabel. I personally need this functionality quite a bit. Is this
left out intentionally? If not, I can add a new plugin for reading this
format. Since there exists a gaussformat.cpp in src/formats which is
WRITEONLY, should I make it DEFAULTFORMAT and add corresponding
functions in the file or should I create a new file that is READONLY for
this format?
The gaussformat.cpp READS gaussian output (log) files.
There is gzmat which can be written.
In theory you could make a gaussian input reader, but it is tricky since
there are MANY options that can be given in cryptic Iop commands.
Xianghai
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