Where to read final total energy for xTB/CPCM-X calculation

[mgarciarts]

Hi,

Is the *.properties.out the best place to parse the final energy (energy containing the CPCMX correction)? I understand that the energy printed in this file will always contain the CPCMX term, even in future versions of the CPCM-X.

I also assume that the file with extension *.energy will not contain any CPCM-X correction.

Thanks

[awvwgk]

In principle the *.energy file should contain the full energy expression evaluated last in the xtb calculation, this should also hold for CPCM-X calculations, maybe Marcel @MtoLStoN can you confirm?

[mgarciarts]

The .energy file, seems to contain the energy pre-CPCMX, that is the one printed as total energy in the beginning of the summary block:

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: **total energy             -16.425226572135 Eh    ::**
         :: total w/o Gsasa/hb       -16.417314193252 Eh    ::
         :: gradient norm              0.067817764659 Eh/a0 ::
         :: HOMO-LUMO gap              2.670320935820 eV    ::
         ::.................................................::
         :: SCC energy               -16.636687150356 Eh    ::
         :: -> isotropic ES            0.016665990129 Eh    ::
         :: -> anisotropic ES          0.003244526235 Eh    ::
         :: -> anisotropic XC          0.022004867977 Eh    ::
         :: -> dispersion             -0.006421976898 Eh    ::
         :: -> Gsolv                  -0.009821381711 Eh    ::
         ::    -> Gelec               -0.001909002829 Eh    ::
         ::    -> Gsasa               -0.007912378883 Eh    ::
         ::    -> Ghb                  0.000000000000 Eh    ::
         ::    -> Gshift               0.000000000000 Eh    ::
         :: repulsion energy           0.211460578221 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge               0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

           -------------------------------------------------
          |      CPCM-X post-SCF solvation evaluation       |
           -------------------------------------------------

 iter      E             dE          RMSdq      gap      omega  full diag
   1    -16.6264012 -0.166264E+02  0.321E-01    2.59       0.0  T
   2    -16.6269055 -0.504275E-03  0.172E-01    2.66       1.0  T
   3    -16.6271975 -0.292017E-03  0.602E-02    2.64       1.0  T
   4    -16.6272149 -0.174050E-04  0.254E-02    2.64       1.2  T
   5    -16.6272168 -0.181714E-05  0.107E-02    2.64       2.9  T
   6    -16.6272168 -0.454016E-07  0.328E-03    2.64       9.6  T
   7    -16.6272169 -0.576515E-07  0.126E-03    2.64      25.1  T
   8    -16.6272169 -0.202647E-08  0.139E-04    2.64     226.7  T
   9    -16.6272169 -0.299778E-10  0.530E-05    2.64     597.1  T
     SCC iter.                  ...        0 min,  0.004 sec
     gradient                   ...        0 min,  0.001 sec
 
     Free Energy contributions:                       [Eh]        [kcal/mol]
    -------------------------------------------------------------------------
     solvation free energy (dG_solv):             -0.11359E-01    -7.12760
     gas phase energy (E)                         -0.16416E+02
    -------------------------------------------------------------------------
     total free energy (dG)                       -0.16427E+02

While the one in the .properties.out is the one printed at the end of the output file:

           -------------------------------------------------
          | TOTAL ENERGY              -16.427111701805 Eh   |

[awvwgk]

In this case it is likely a bug, the *.energy file should reflect the output in the TOTAL ENERGY block at the end of the calculation.