grimme-lab
Where to read final total energy for xTB/CPCM-X calculation
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
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?
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 |
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.
Hi Miquel, due to issues #1159 and #1163 that directly affect CPCM-X, we plan to remove CPCM-X as a dependency in a future major release of xTB. However, you can, of course, still continue using CPCM-X as a standalone program using the .cosmo files created with either tblite (https://github.com/tblite/tblite/pull/235) or xTB (or also ORCA).
