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Describe the bug ddCOSMO energy is not variational. Thus, this also applies to CPCM-X. This also applies to tblite and its ddcpcm.
To Reproduce Easy to reproduce using NaCl and water:
2 Na 0 0 0 Cl 0 0 1.5
via xtb nacl.xyz --cosmo water
xtb nacl.xyz --cosmo water
Output during SCC:
iter E dE RMSdq gap omega full diag 1 -4.8764669 -0.487647E+01 0.386E+00 5.88 0.0 T 2 -4.8820210 -0.555413E-02 0.234E+00 5.26 1.0 T 3 -4.8900739 -0.805288E-02 0.281E-01 4.37 1.0 T 4 -4.8893756 0.698224E-03 0.186E-01 4.48 1.0 T 5 -4.8891790 0.196604E-03 0.100E-01 4.52 1.0 T 6 -4.8895562 -0.377156E-03 0.302E-02 4.48 2.3 T 7 -4.8895093 0.468651E-04 0.953E-03 4.48 7.4 T 8 -4.8894764 0.329602E-04 0.825E-04 4.48 85.7 T 9 -4.8894765 -0.155453E-06 0.390E-05 4.48 1813.1 T 10 -4.8894765 0.287508E-07 0.974E-06 4.48 7258.5 T
with the final energy:
:: SCC energy -4.889476488844 Eh ::
The final energy is not the lowest energy.
The text was updated successfully, but these errors were encountered:
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Describe the bug
ddCOSMO energy is not variational. Thus, this also applies to CPCM-X.
This also applies to tblite and its ddcpcm.
To Reproduce
Easy to reproduce using NaCl and water:
via
xtb nacl.xyz --cosmo water
Output during SCC:
with the final energy:
The final energy is not the lowest energy.
The text was updated successfully, but these errors were encountered: