"entropy" has two meanings depending on the computational package #663
Description
Hi, it's me again.
Entropies extracted from Gaussian (09C01) or ORCA (4.0.1.2) logfiles have different meanings:
% # First a Gaussian logfile:
% ccget entropy enthalpy freeenergy gaussian_out.out
Attempting to read gaussian_out.out
entropy
0.00016293141036397934
enthalpy
-552.415496
freeenergy
-552.464074
Results from Gaussian assume entropy means
In [1]: -298.15 * 0.00016293141036397934 + -552.415496
Out[1]: -552.464074
% # Now a ORCA logfile:
% ccget entropy enthalpy freeenergy orca_out.out
Attempting to read orca_out.out
entropy
0.04797662
enthalpy
-612.38317299
freeenergy
-612.43114961
But in results from ORCA, entropy means
In [2]: -0.04797662 + -612.38317299
Out[2]: -612.43114961
Is this wanted? I can imagine algorithms using ccclib not working across packages because of this.