On 2015-02-05 15:47, Noel O'Boyle wrote:
> Could you use "--" for options where the keyword is more than one
> letter, and "-" only for those with a single letter?
>
Sure!
Any suggestions for the important question:
>>
>> However it would be extremely helpful if someone can give me a pointer
>> as
Could you use "--" for options where the keyword is more than one
letter, and "-" only for those with a single letter?
- Noel
On 5 February 2015 at 14:34, David van der Spoel wrote:
> I now made a program obthermo that works like this:
>
> % obthermo methane-g3-298.log
> obthermo - extract therm
I now made a program obthermo that works like this:
% obthermo methane-g3-298.log
obthermo - extract thermochemistry data from quantum chemistry logfiles
Found symmetry number 1 in methane-g3-298.log
DeltaHform(0K) -16.2427kcal/mol
DeltaHform(298.149K)-18.1592kcal/mol
DeltaSfo
No, I think it makes much more sense to either do this as a separate
obthermo program or a Python script.
My group has several such scripts using either OB or cclib for parsing data
from QM output.
Geoff
On Sun, Feb 1, 2015 at 4:58 AM David van der Spoel
wrote:
> Hi,
>
> I have previously contr
Hi,
I have previously contributed some code to extract thermochemistry data
from Gaussian log files, now my group are considering extending that
somewhat. The data are gathered when reading a Gaussian log file
containing the right information and stored in .sdf files. However it
might be usefu
