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Describe the bug
If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning, and the output incorrectly displays unpaired electrons = 0, which can be misleading. This becomes particularly problematic when the system is supposed to carry a charge, but the charge information is missing.
To Reproduce
Steps to reproduce the behaviour:
happens for systems with uneven electron count (e.g. H3O+, see input geometry)
run xtb struc.xyz vs. xtb struc.xyz -uhf 1 yields the same result
Input Geometry
4
energy: -5.088192529146 gnorm: 0.000115842525 xtb: 6.7.1 (edcfbbe)
O 0.12705489143145 0.12705489143175 0.12705489142261
H 1.05992566989601 -0.09349028052419 -0.09349028080321
H -0.09349028052419 1.05992566988652 -0.09349028079401
H -0.09349028080327 -0.09349028079407 1.05992567017460
Output without charge and UHF information
-----------------------------------------------------------
| ===================== |
| x T B |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------
* xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22
xtb is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
xtb is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
Cite this work as:
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
e01493. DOI: 10.1002/wcms.1493
for GFN2-xTB:
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
for GFN1-xTB:
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
for GFN0-xTB:
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
DOI: 10.26434/chemrxiv.8326202.v1
for GFN-FF:
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
DOI: 10.1002/anie.202004239
for ALPB and GBSA implicit solvation:
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
for ddCOSMO and CPCM-X implicit solvation:
* M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A,
2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382
for DFT-D4:
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
DOI: 10.1063/1.5090222
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
for sTDA-xTB:
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
DOI: 10.1063/1.4959605
in the mass-spec context:
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
DOI: 10.1039/c7sc00601b
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
DOI: 10.1021/acsomega.9b02011
for metadynamics refer to:
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
DOI: 10.1021/acs.jctc.9b00143
for SPH calculations refer to:
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
DOI: 10.1021/acs.jctc.0c01306
for ONIOM refer to:
* C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch,
Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E
for DIPRO refer to:
* J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen,
J. Chem. Phys., 2023, just accepted.
for PTB refer to:
* S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111.
DOI: 10.1063/5.0137838
with help from (in alphabetical order)
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
J. Stückrath, T. Rose, and J. Unsleber
* started run on 2024/09/20 at 14:00:03.258
ID Z sym. atoms
1 8 O 1
2 1 H 2-4
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : xtb struc.xyz
hostname : fs7
coordinate file : struc.xyz
omp threads : 16
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
...................................................
: SETUP :
:.................................................:
: # basis functions 7 :
: # atomic orbitals 7 :
: # shells 5 :
: # electrons 9 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 1.0000000 :
: -> integral cutoff 0.2500000E+02 :
: -> integral neglect 0.1000000E-07 :
: -> SCF convergence 0.1000000E-05 Eh :
: -> wf. convergence 0.1000000E-03 e :
: Broyden damping 0.4000000 :
: net charge 0 :
: unpaired electrons 0 :
...................................................
iter E dE RMSdq gap omega full diag
1 -5.3100896 -0.531009E+01 0.370E+00 7.10 0.0 T
2 -5.3139697 -0.388014E-02 0.205E+00 7.03 1.0 T
3 -5.3143846 -0.414920E-03 0.484E-01 6.97 1.0 T
4 -5.3144274 -0.427168E-04 0.194E-02 6.98 2.6 T
5 -5.3144277 -0.382685E-06 0.288E-03 6.99 17.3 T
6 -5.3144277 -0.366471E-08 0.700E-04 6.99 71.5 T
7 -5.3144277 -0.270234E-09 0.225E-06 6.99 22232.1 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.7141239 -19.4323
2 2.0000 -0.5902729 -16.0621
3 2.0000 -0.5902729 -16.0621
4 2.0000 -0.5096717 -13.8689
5 1.0000 -0.0354997 -0.9660 (HOMO)
6 0.2212163 6.0196 (LUMO)
7 0.2212163 6.0196
-------------------------------------------------------------
HL-Gap 0.2567159 Eh 6.9856 eV
Fermi-level -0.0898637 Eh -2.4453 eV
SCC (total) 0 d, 0 h, 0 min, 0.025 sec
SCC setup ... 0 min, 0.000 sec ( 0.825%)
Dispersion ... 0 min, 0.000 sec ( 0.224%)
classical contributions ... 0 min, 0.000 sec ( 0.093%)
integral evaluation ... 0 min, 0.000 sec ( 1.462%)
iterations ... 0 min, 0.023 sec ( 93.684%)
molecular gradient ... 0 min, 0.000 sec ( 1.275%)
printout ... 0 min, 0.001 sec ( 2.205%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -5.272973255368 Eh ::
:: gradient norm 0.401699536387 Eh/a0 ::
:: HOMO-LUMO gap 6.985596493021 eV ::
::.................................................::
:: SCC energy -5.314427737259 Eh ::
:: -> isotropic ES 0.014765319486 Eh ::
:: -> anisotropic ES -0.002096930954 Eh ::
:: -> anisotropic XC -0.000223642105 Eh ::
:: -> dispersion -0.000321892002 Eh ::
:: repulsion energy 0.041454481891 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
-------------------------------------------------
| Property Printout |
-------------------------------------------------
* Orbital Energies and Occupations
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.7141239 -19.4323
2 2.0000 -0.5902729 -16.0621
3 2.0000 -0.5902729 -16.0621
4 2.0000 -0.5096717 -13.8689
5 1.0000 -0.0354997 -0.9660 (HOMO)
6 0.2212163 6.0196 (LUMO)
7 0.2212163 6.0196
-------------------------------------------------------------
HL-Gap 0.2567159 Eh 6.9856 eV
Fermi-level -0.0898637 Eh -2.4453 eV
# Z covCN q C6AA α(0)
1 8 O 2.407 -0.428 21.345 6.240
2 1 H 0.802 0.143 1.469 1.904
3 1 H 0.802 0.143 1.469 1.904
4 1 H 0.802 0.143 1.469 1.904
Mol. C6AA /au·bohr⁶ : 67.533629
Mol. C8AA /au·bohr⁸ : 1105.504428
Mol. α(0) /au : 11.951096
Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom
---------------------------------------------------------------------------
# Z sym total # sym WBO # sym WBO # sym WBO
---------------------------------------------------------------------------
1 8 O 2.150 -- 3 H 0.717 2 H 0.717 4 H 0.717
2 1 H 0.920 -- 1 O 0.717 4 H 0.102 3 H 0.102
3 1 H 0.920 -- 1 O 0.717 4 H 0.102 2 H 0.102
4 1 H 0.920 -- 1 O 0.717 2 H 0.102 3 H 0.102
---------------------------------------------------------------------------
Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol
molecular dipole:
x y z tot (Debye)
q only: 0.133 0.133 0.133
full: 0.178 0.178 0.178 0.784
molecular quadrupole (traceless):
xx xy yy xz yz zz
q only: 0.000 -0.182 0.000 -0.182 -0.182 -0.000
q+dip: 0.000 -0.123 0.000 -0.123 -0.123 -0.000
full: 0.000 -0.284 0.000 -0.284 -0.284 -0.000
-------------------------------------------------
| TOTAL ENERGY -5.272973255368 Eh |
| GRADIENT NORM 0.401699536387 Eh/α |
| HOMO-LUMO GAP 6.985596493021 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2024/09/20 at 14:00:03.301
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.042 sec
* cpu-time: 0 d, 0 h, 0 min, 0.578 sec
* ratio c/w: 13.870 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.025 sec
* cpu-time: 0 d, 0 h, 0 min, 0.382 sec
* ratio c/w: 15.043 speedup
Output with given UHF information
-----------------------------------------------------------
| ===================== |
| x T B |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------
* xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22
xtb is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
xtb is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
Cite this work as:
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
e01493. DOI: 10.1002/wcms.1493
for GFN2-xTB:
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
for GFN1-xTB:
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
for GFN0-xTB:
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
DOI: 10.26434/chemrxiv.8326202.v1
for GFN-FF:
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
DOI: 10.1002/anie.202004239
for ALPB and GBSA implicit solvation:
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
for ddCOSMO and CPCM-X implicit solvation:
* M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A,
2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382
for DFT-D4:
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
DOI: 10.1063/1.5090222
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
for sTDA-xTB:
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
DOI: 10.1063/1.4959605
in the mass-spec context:
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
DOI: 10.1039/c7sc00601b
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
DOI: 10.1021/acsomega.9b02011
for metadynamics refer to:
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
DOI: 10.1021/acs.jctc.9b00143
for SPH calculations refer to:
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
DOI: 10.1021/acs.jctc.0c01306
for ONIOM refer to:
* C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch,
Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E
for DIPRO refer to:
* J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen,
J. Chem. Phys., 2023, just accepted.
for PTB refer to:
* S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111.
DOI: 10.1063/5.0137838
with help from (in alphabetical order)
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
J. Stückrath, T. Rose, and J. Unsleber
* started run on 2024/09/20 at 14:00:17.801
ID Z sym. atoms
1 8 O 1
2 1 H 2-4
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : xtb struc.xyz --uhf 1
hostname : fs7
coordinate file : struc.xyz
omp threads : 16
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
...................................................
: SETUP :
:.................................................:
: # basis functions 7 :
: # atomic orbitals 7 :
: # shells 5 :
: # electrons 9 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 1.0000000 :
: -> integral cutoff 0.2500000E+02 :
: -> integral neglect 0.1000000E-07 :
: -> SCF convergence 0.1000000E-05 Eh :
: -> wf. convergence 0.1000000E-03 e :
: Broyden damping 0.4000000 :
: net charge 0 :
: unpaired electrons 1 :
...................................................
iter E dE RMSdq gap omega full diag
1 -5.3100896 -0.531009E+01 0.370E+00 7.10 0.0 T
2 -5.3139697 -0.388014E-02 0.205E+00 7.03 1.0 T
3 -5.3143846 -0.414920E-03 0.484E-01 6.97 1.0 T
4 -5.3144274 -0.427168E-04 0.194E-02 6.98 2.6 T
5 -5.3144277 -0.382685E-06 0.288E-03 6.99 17.3 T
6 -5.3144277 -0.366471E-08 0.700E-04 6.99 71.5 T
7 -5.3144277 -0.270234E-09 0.225E-06 6.99 22232.1 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.7141239 -19.4323
2 2.0000 -0.5902729 -16.0621
3 2.0000 -0.5902729 -16.0621
4 2.0000 -0.5096717 -13.8689
5 1.0000 -0.0354997 -0.9660 (HOMO)
6 0.2212163 6.0196 (LUMO)
7 0.2212163 6.0196
-------------------------------------------------------------
HL-Gap 0.2567159 Eh 6.9856 eV
Fermi-level -0.0898637 Eh -2.4453 eV
SCC (total) 0 d, 0 h, 0 min, 0.025 sec
SCC setup ... 0 min, 0.000 sec ( 1.855%)
Dispersion ... 0 min, 0.000 sec ( 1.729%)
classical contributions ... 0 min, 0.000 sec ( 0.455%)
integral evaluation ... 0 min, 0.000 sec ( 1.701%)
iterations ... 0 min, 0.023 sec ( 91.178%)
molecular gradient ... 0 min, 0.000 sec ( 1.322%)
printout ... 0 min, 0.000 sec ( 1.511%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -5.272973255368 Eh ::
:: gradient norm 0.401699536387 Eh/a0 ::
:: HOMO-LUMO gap 6.985596493021 eV ::
::.................................................::
:: SCC energy -5.314427737259 Eh ::
:: -> isotropic ES 0.014765319486 Eh ::
:: -> anisotropic ES -0.002096930954 Eh ::
:: -> anisotropic XC -0.000223642105 Eh ::
:: -> dispersion -0.000321892002 Eh ::
:: repulsion energy 0.041454481891 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
-------------------------------------------------
| Property Printout |
-------------------------------------------------
* Orbital Energies and Occupations
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.7141239 -19.4323
2 2.0000 -0.5902729 -16.0621
3 2.0000 -0.5902729 -16.0621
4 2.0000 -0.5096717 -13.8689
5 1.0000 -0.0354997 -0.9660 (HOMO)
6 0.2212163 6.0196 (LUMO)
7 0.2212163 6.0196
-------------------------------------------------------------
HL-Gap 0.2567159 Eh 6.9856 eV
Fermi-level -0.0898637 Eh -2.4453 eV
# Z covCN q C6AA α(0)
1 8 O 2.407 -0.428 21.345 6.240
2 1 H 0.802 0.143 1.469 1.904
3 1 H 0.802 0.143 1.469 1.904
4 1 H 0.802 0.143 1.469 1.904
Mol. C6AA /au·bohr⁶ : 67.533629
Mol. C8AA /au·bohr⁸ : 1105.504428
Mol. α(0) /au : 11.951096
Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom
---------------------------------------------------------------------------
# Z sym total # sym WBO # sym WBO # sym WBO
---------------------------------------------------------------------------
1 8 O 2.150 -- 3 H 0.717 2 H 0.717 4 H 0.717
2 1 H 0.920 -- 1 O 0.717 4 H 0.102 3 H 0.102
3 1 H 0.920 -- 1 O 0.717 4 H 0.102 2 H 0.102
4 1 H 0.920 -- 1 O 0.717 2 H 0.102 3 H 0.102
---------------------------------------------------------------------------
Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol
molecular dipole:
x y z tot (Debye)
q only: 0.133 0.133 0.133
full: 0.178 0.178 0.178 0.784
molecular quadrupole (traceless):
xx xy yy xz yz zz
q only: 0.000 -0.182 0.000 -0.182 -0.182 -0.000
q+dip: 0.000 -0.123 0.000 -0.123 -0.123 -0.000
full: 0.000 -0.284 0.000 -0.284 -0.284 -0.000
-------------------------------------------------
| TOTAL ENERGY -5.272973255368 Eh |
| GRADIENT NORM 0.401699536387 Eh/α |
| HOMO-LUMO GAP 6.985596493021 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2024/09/20 at 14:00:17.887
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.085 sec
* cpu-time: 0 d, 0 h, 0 min, 1.220 sec
* ratio c/w: 14.362 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.026 sec
* cpu-time: 0 d, 0 h, 0 min, 0.391 sec
* ratio c/w: 14.900 speedup
Output with given charge information
-----------------------------------------------------------
| ===================== |
| x T B |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------
* xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22
xtb is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
xtb is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
Cite this work as:
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
e01493. DOI: 10.1002/wcms.1493
for GFN2-xTB:
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
for GFN1-xTB:
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
for GFN0-xTB:
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
DOI: 10.26434/chemrxiv.8326202.v1
for GFN-FF:
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
DOI: 10.1002/anie.202004239
for ALPB and GBSA implicit solvation:
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
for ddCOSMO and CPCM-X implicit solvation:
* M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A,
2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382
for DFT-D4:
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
DOI: 10.1063/1.5090222
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
for sTDA-xTB:
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
DOI: 10.1063/1.4959605
in the mass-spec context:
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
DOI: 10.1039/c7sc00601b
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
DOI: 10.1021/acsomega.9b02011
for metadynamics refer to:
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
DOI: 10.1021/acs.jctc.9b00143
for SPH calculations refer to:
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
DOI: 10.1021/acs.jctc.0c01306
for ONIOM refer to:
* C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch,
Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E
for DIPRO refer to:
* J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen,
J. Chem. Phys., 2023, just accepted.
for PTB refer to:
* S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111.
DOI: 10.1063/5.0137838
with help from (in alphabetical order)
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
J. Stückrath, T. Rose, and J. Unsleber
* started run on 2024/09/20 at 14:05:38.957
ID Z sym. atoms
1 8 O 1
2 1 H 2-4
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : xtb struc.xyz --chrg 1
hostname : fs7
coordinate file : struc.xyz
omp threads : 16
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
...................................................
: SETUP :
:.................................................:
: # basis functions 7 :
: # atomic orbitals 7 :
: # shells 5 :
: # electrons 8 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 1.0000000 :
: -> integral cutoff 0.2500000E+02 :
: -> integral neglect 0.1000000E-07 :
: -> SCF convergence 0.1000000E-05 Eh :
: -> wf. convergence 0.1000000E-03 e :
: Broyden damping 0.4000000 :
: net charge 1 :
: unpaired electrons 0 :
...................................................
iter E dE RMSdq gap omega full diag
1 -5.1294864 -0.512949E+01 0.378E+00 13.78 0.0 T
2 -5.1296062 -0.119726E-03 0.221E+00 13.81 1.0 T
3 -5.1296411 -0.349585E-04 0.108E-01 13.80 1.0 T
4 -5.1296460 -0.490727E-05 0.500E-02 13.82 1.0 T
5 -5.1296469 -0.864700E-06 0.126E-02 13.84 4.0 T
6 -5.1296470 -0.124465E-06 0.107E-03 13.84 46.8 T
7 -5.1296470 -0.540671E-09 0.657E-04 13.84 76.1 T
8 -5.1296470 -0.320446E-09 0.115E-07 13.84 100000.0 T
*** convergence criteria satisfied after 8 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -1.0373177 -28.2269
2 2.0000 -0.9196723 -25.0256
3 2.0000 -0.9196723 -25.0256
4 2.0000 -0.8447081 -22.9857 (HOMO)
5 -0.3361102 -9.1460 (LUMO)
6 -0.0811680 -2.2087
7 -0.0811680 -2.2087
-------------------------------------------------------------
HL-Gap 0.5085979 Eh 13.8397 eV
Fermi-level -0.5904091 Eh -16.0659 eV
SCC (total) 0 d, 0 h, 0 min, 0.022 sec
SCC setup ... 0 min, 0.001 sec ( 2.562%)
Dispersion ... 0 min, 0.000 sec ( 0.264%)
classical contributions ... 0 min, 0.000 sec ( 0.108%)
integral evaluation ... 0 min, 0.000 sec ( 0.855%)
iterations ... 0 min, 0.021 sec ( 93.156%)
molecular gradient ... 0 min, 0.001 sec ( 2.266%)
printout ... 0 min, 0.000 sec ( 0.551%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -5.088192529146 Eh ::
:: gradient norm 0.000115842468 Eh/a0 ::
:: HOMO-LUMO gap 13.839654468085 eV ::
::.................................................::
:: SCC energy -5.129647011038 Eh ::
:: -> isotropic ES 0.148431073889 Eh ::
:: -> anisotropic ES -0.007425341924 Eh ::
:: -> anisotropic XC 0.000904262657 Eh ::
:: -> dispersion -0.000146840883 Eh ::
:: repulsion energy 0.041454481891 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 1.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
-------------------------------------------------
| Property Printout |
-------------------------------------------------
* Orbital Energies and Occupations
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -1.0373177 -28.2269
2 2.0000 -0.9196723 -25.0256
3 2.0000 -0.9196723 -25.0256
4 2.0000 -0.8447081 -22.9857 (HOMO)
5 -0.3361102 -9.1460 (LUMO)
6 -0.0811680 -2.2087
7 -0.0811680 -2.2087
-------------------------------------------------------------
HL-Gap 0.5085979 Eh 13.8397 eV
Fermi-level -0.5904091 Eh -16.0659 eV
# Z covCN q C6AA α(0)
1 8 O 2.407 -0.314 19.201 5.918
2 1 H 0.802 0.438 0.421 1.019
3 1 H 0.802 0.438 0.421 1.019
4 1 H 0.802 0.438 0.421 1.019
Mol. C6AA /au·bohr⁶ : 39.727751
Mol. C8AA /au·bohr⁸ : 694.720396
Mol. α(0) /au : 8.975319
Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom
---------------------------------------------------------------------------
# Z sym total # sym WBO # sym WBO # sym WBO
---------------------------------------------------------------------------
1 8 O 2.424 -- 3 H 0.808 2 H 0.808 4 H 0.808
2 1 H 0.808 -- 1 O 0.808
3 1 H 0.808 -- 1 O 0.808
4 1 H 0.808 -- 1 O 0.808
---------------------------------------------------------------------------
Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol
molecular dipole:
x y z tot (Debye)
q only: 0.647 0.647 0.647
full: 0.761 0.761 0.761 3.349
molecular quadrupole (traceless):
xx xy yy xz yz zz
q only: -0.000 -0.472 -0.000 -0.472 -0.472 0.000
q+dip: -0.000 -0.620 -0.000 -0.620 -0.620 0.000
full: -0.000 -0.650 -0.000 -0.650 -0.650 0.000
-------------------------------------------------
| TOTAL ENERGY -5.088192529146 Eh |
| GRADIENT NORM 0.000115842468 Eh/α |
| HOMO-LUMO GAP 13.839654468085 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2024/09/20 at 14:05:39.036
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.078 sec
* cpu-time: 0 d, 0 h, 0 min, 0.980 sec
* ratio c/w: 12.601 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.023 sec
* cpu-time: 0 d, 0 h, 0 min, 0.340 sec
* ratio c/w: 15.090 speedup
Expected behaviour
I would at least expect that the number of unpaired electrons is adjusted in the output and ideally a warning should be printed. In ORCA these calculations would immediately crash so that users do not obtain misleading results.
The text was updated successfully, but these errors were encountered:
Describe the bug
If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning, and the output incorrectly displays
unpaired electrons = 0
, which can be misleading. This becomes particularly problematic when the system is supposed to carry a charge, but the charge information is missing.To Reproduce
Steps to reproduce the behaviour:
xtb struc.xyz
vs.xtb struc.xyz -uhf 1
yields the same resultInput Geometry
Output without charge and UHF information
Output with given UHF information
Output with given charge information
Expected behaviour
I would at least expect that the number of unpaired electrons is adjusted in the output and ideally a warning should be printed. In ORCA these calculations would immediately crash so that users do not obtain misleading results.
The text was updated successfully, but these errors were encountered: