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
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 sp...@xray.bmc.uu.se wrote:
I now made a program obthermo that works like this:
% obthermo methane-g3-298.log
obthermo -
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
