/usr/share/psi/databases/A24.py is in psi4-data 1:0.3-5.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program 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 General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
"""
| Database (Hobza) of interaction energies for bimolecular complexes.
| Geometries from <Reference>.
| Reference interaction energies from Rezac and Hobza, JCTC (in press).
- **cp** ``'off'`` <erase this comment and after unless on is a valid option> || ``'on'``
- **rlxd** ``'off'`` <erase this comment and after unless on is valid option> || ``'on'``
- **benchmark**
- ``'<benchmark_name>'`` <Reference>.
- |dl| ``'<default_benchmark_name>'`` |dr| <Reference>.
- **subset**
- ``'small'`` <members_description>
- ``'large'`` <members_description>
- ``'<subset>'`` <members_description>
"""
import re
import qcdb
# <<< A24 Database Module >>>
dbse = 'A24'
# <<< Database Members >>>
HRXN = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24]
HRXN_SM = []
HRXN_LG = []
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
ACTV = {} # order of active reagents per reaction
ACTV_CP = {} # order of active reagents per counterpoise-corrected reaction
ACTV_SA = {} # order of active reagents for non-supermolecular calculations
for rxn in HRXN:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-%s-monoA-unCP' % (dbse, rxn) : -1,
'%s-%s-monoB-unCP' % (dbse, rxn) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn) ]
# <<< Reference Values [kcal/mol] from Rezac and Hobza dx.doi.org/10.1021/ct400057w >>>
BIND = {}
BIND['%s-%s' % (dbse, 1 )] = -6.524
BIND['%s-%s' % (dbse, 2 )] = -5.014
BIND['%s-%s' % (dbse, 3 )] = -4.749
BIND['%s-%s' % (dbse, 4 )] = -4.572
BIND['%s-%s' % (dbse, 5 )] = -3.157
BIND['%s-%s' % (dbse, 6 )] = -1.679
BIND['%s-%s' % (dbse, 7 )] = -0.779
BIND['%s-%s' % (dbse, 8 )] = -0.672
BIND['%s-%s' % (dbse, 9 )] = -4.474
BIND['%s-%s' % (dbse, 10 )] = -2.578
BIND['%s-%s' % (dbse, 11 )] = -1.629
BIND['%s-%s' % (dbse, 12 )] = -1.537
BIND['%s-%s' % (dbse, 13 )] = -1.389
BIND['%s-%s' % (dbse, 14 )] = -1.110
BIND['%s-%s' % (dbse, 15 )] = -0.514
BIND['%s-%s' % (dbse, 16 )] = -1.518
BIND['%s-%s' % (dbse, 17 )] = -0.837
BIND['%s-%s' % (dbse, 18 )] = -0.615
BIND['%s-%s' % (dbse, 19 )] = -0.538
BIND['%s-%s' % (dbse, 20 )] = -0.408
BIND['%s-%s' % (dbse, 21 )] = -0.370
BIND['%s-%s' % (dbse, 22 )] = 0.784
BIND['%s-%s' % (dbse, 23 )] = 0.897
BIND['%s-%s' % (dbse, 24 )] = 1.075
# <<< Comment Lines >>>
TAGL = {}
TAGL['%s-%s' % (dbse, 1)] = """ water_ammonia_Cs """
TAGL['%s-%s-dimer' % (dbse, 1)] = """Dimer from water_ammonia_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 1)] = """Monomer A water_ammonia_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 1)] = """Monomer B water_ammonia_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 1)] = """Monomer A water_ammonia_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 1)] = """Monomer B water_ammonia_Cs """
TAGL['%s-%s' % (dbse, 2)] = """ water_water_Cs """
TAGL['%s-%s-dimer' % (dbse, 2)] = """Dimer from water_water_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 2)] = """Monomer A from water_water_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 2)] = """Monomer B from water_water_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 2)] = """Monomer A from water_water_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 2)] = """Monomer B from water_water_Cs """
TAGL['%s-%s' % (dbse, 3)] = """ HCN_HCN_Cxv """
TAGL['%s-%s-dimer' % (dbse, 3)] = """Dimer from HCN_HCN_Cxv """
TAGL['%s-%s-monoA-CP' % (dbse, 3)] = """Monomer A from HCN_HCN_Cxv """
TAGL['%s-%s-monoB-CP' % (dbse, 3)] = """Monomer B from HCN_HCN_Cxv """
TAGL['%s-%s-monoA-unCP' % (dbse, 3)] = """Monomer A from HCN_HCN_Cxv """
TAGL['%s-%s-monoB-unCP' % (dbse, 3)] = """Monomer B from HCN_HCN_Cxv """
TAGL['%s-%s' % (dbse, 4)] = """ HF_HF_Cs """
TAGL['%s-%s-dimer' % (dbse, 4)] = """Dimer from HF_HF_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 4)] = """Monomer A from HF_HF_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 4)] = """Monomer B from HF_HF_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 4)] = """Monomer A from HF_HF_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 4)] = """Monomer B from HF_HF_Cs """
TAGL['%s-%s' % (dbse, 5)] = """ ammonia_ammonia_C2h """
TAGL['%s-%s-dimer' % (dbse, 5)] = """Dimer from ammonia_ammonia_C2h """
TAGL['%s-%s-monoA-CP' % (dbse, 5)] = """Monomer A from ammonia_ammonia_C2h """
TAGL['%s-%s-monoB-CP' % (dbse, 5)] = """Monomer B from ammonia_ammonia_C2h """
TAGL['%s-%s-monoA-unCP' % (dbse, 5)] = """Monomer A from ammonia_ammonia_C2h """
TAGL['%s-%s-monoB-unCP' % (dbse, 5)] = """Monomer B from ammonia_ammonia_C2h """
TAGL['%s-%s' % (dbse, 6)] = """ methane_HF_C3v """
TAGL['%s-%s-dimer' % (dbse, 6)] = """Dimer from methane_HF_C3v """
TAGL['%s-%s-monoA-CP' % (dbse, 6)] = """Monomer A from methane_HF_C3v """
TAGL['%s-%s-monoB-CP' % (dbse, 6)] = """Monomer B from methane_HF_C3v """
TAGL['%s-%s-monoA-unCP' % (dbse, 6)] = """Monomer A from methane_HF_C3v """
TAGL['%s-%s-monoB-unCP' % (dbse, 6)] = """Monomer B from methane_HF_C3v """
TAGL['%s-%s' % (dbse, 7)] = """ ammmonia_methane_C3v """
TAGL['%s-%s-dimer' % (dbse, 7)] = """Dimer from ammmonia_methane_C3v """
TAGL['%s-%s-monoA-CP' % (dbse, 7)] = """Monomer A from ammmonia_methane_C3v """
TAGL['%s-%s-monoB-CP' % (dbse, 7)] = """Monomer B from ammmonia_methane_C3v """
TAGL['%s-%s-monoA-unCP' % (dbse, 7)] = """Monomer A from ammmonia_methane_C3v """
TAGL['%s-%s-monoB-unCP' % (dbse, 7)] = """Monomer B from ammmonia_methane_C3v """
TAGL['%s-%s' % (dbse, 8)] = """ methane_water_Cs """
TAGL['%s-%s-dimer' % (dbse, 8)] = """Dimer from methane_water_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 8)] = """Monomer A from methane_water_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 8)] = """Monomer B from methane_water_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 8)] = """Monomer A from methane_water_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 8)] = """Monomer B from methane_water_Cs """
TAGL['%s-%s' % (dbse, 9)] = """ formaldehyde_formaldehyde_Cs """
TAGL['%s-%s-dimer' % (dbse, 9)] = """Dimer from formaldehyde_formaldehyde_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 9)] = """Monomer A from formaldehyde_formaldehyde_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 9)] = """Monomer B from formaldehyde_formaldehyde_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 9)] = """Monomer A from formaldehyde_formaldehyde_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 9)] = """Monomer B from formaldehyde_formaldehyde_Cs """
TAGL['%s-%s' % (dbse, 10)] = """ ethene_wat_Cs """
TAGL['%s-%s-dimer' % (dbse, 10)] = """Dimer from ethene_wat_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 10)] = """Monomer A from ethene_wat_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 10)] = """Monomer B from ethene_wat_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 10)] = """Monomer A from ethene_wat_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 10)] = """Monomer B from ethene_wat_Cs """
TAGL['%s-%s' % (dbse, 11)] = """ ethene_formaldehyde_Cs """
TAGL['%s-%s-dimer' % (dbse, 11)] = """Dimer from ethene_formaldehyde_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 11)] = """Monomer A from ethene_formaldehyde_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 11)] = """Monomer B from ethene_formaldehyde_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 11)] = """Monomer A from ethene_formaldehyde_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 11)] = """Monomer B from ethene_formaldehyde_Cs """
TAGL['%s-%s' % (dbse, 12)] = """ ethyne_ethyne_C2v """
TAGL['%s-%s-dimer' % (dbse, 12)] = """Dimer from ethyne_ethyne_C2v """
TAGL['%s-%s-monoA-CP' % (dbse, 12)] = """Monomer A from ethyne_ethyne_C2v """
TAGL['%s-%s-monoB-CP' % (dbse, 12)] = """Monomer B from ethyne_ethyne_C2v """
TAGL['%s-%s-monoA-unCP' % (dbse, 12)] = """Monomer A from ethyne_ethyne_C2v """
TAGL['%s-%s-monoB-unCP' % (dbse, 12)] = """Monomer B from ethyne_ethyne_C2v """
TAGL['%s-%s' % (dbse, 13)] = """ ethene_ammonia_Cs """
TAGL['%s-%s-dimer' % (dbse, 13)] = """Dimer from ethene_ammonia_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 13)] = """Monomer A from ethene_ammonia_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 13)] = """Monomer B from ethene_ammonia_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 13)] = """Monomer A from ethene_ammonia_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 13)] = """Monomer B from ethene_ammonia_Cs """
TAGL['%s-%s' % (dbse, 14)] = """ ethene_ethene_C2v """
TAGL['%s-%s-dimer' % (dbse, 14)] = """Dimer from ethene_ethene_C2v """
TAGL['%s-%s-monoA-CP' % (dbse, 14)] = """Monomer A from ethene_ethene_C2v """
TAGL['%s-%s-monoB-CP' % (dbse, 14)] = """Monomer B from ethene_ethene_C2v """
TAGL['%s-%s-monoA-unCP' % (dbse, 14)] = """Monomer A from ethene_ethene_C2v """
TAGL['%s-%s-monoB-unCP' % (dbse, 14)] = """Monomer B from ethene_ethene_C2v """
TAGL['%s-%s' % (dbse, 15)] = """ methane_ethene_Cs """
TAGL['%s-%s-dimer' % (dbse, 15)] = """Dimer from methane_ethene_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 15)] = """Monomer A from methane_ethene_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 15)] = """Monomer B from methane_ethene_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 15)] = """Monomer A from methane_ethene_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 15)] = """Monomer B from methane_ethene_Cs """
TAGL['%s-%s' % (dbse, 16)] = """ borane_methane_Cs """
TAGL['%s-%s-dimer' % (dbse, 16)] = """Dimer from borane_methane_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 16)] = """Monomer A from borane_methane_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 16)] = """Monomer B from borane_methane_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 16)] = """Monomer A from borane_methane_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 16)] = """Monomer B from borane_methane_Cs """
TAGL['%s-%s' % (dbse, 17)] = """ methane_ethane_Cs """
TAGL['%s-%s-dimer' % (dbse, 17)] = """Dimer from methane_ethane_Cs """
TAGL['%s-%s-monoA-CP' % (dbse, 17)] = """Monomer A from methane_ethane_Cs """
TAGL['%s-%s-monoB-CP' % (dbse, 17)] = """Monomer B from methane_ethane_Cs """
TAGL['%s-%s-monoA-unCP' % (dbse, 17)] = """Monomer A from methane_ethane_Cs """
TAGL['%s-%s-monoB-unCP' % (dbse, 17)] = """Monomer B from methane_ethane_Cs """
TAGL['%s-%s' % (dbse, 18)] = """ methane_ethane_C3 """
TAGL['%s-%s-dimer' % (dbse, 18)] = """Dimer from methane_ethane_C3 """
TAGL['%s-%s-monoA-CP' % (dbse, 18)] = """Monomer A from methane_ethane_C3 """
TAGL['%s-%s-monoB-CP' % (dbse, 18)] = """Monomer B from methane_ethane_C3 """
TAGL['%s-%s-monoA-unCP' % (dbse, 18)] = """Monomer A from methane_ethane_C3 """
TAGL['%s-%s-monoB-unCP' % (dbse, 18)] = """Monomer B from methane_ethane_C3 """
TAGL['%s-%s' % (dbse, 19)] = """ methane_methane_D3d """
TAGL['%s-%s-dimer' % (dbse, 19)] = """Dimer from methane_methane_D3d """
TAGL['%s-%s-monoA-CP' % (dbse, 19)] = """Monomer A from methane_methane_D3d """
TAGL['%s-%s-monoB-CP' % (dbse, 19)] = """Monomer B from methane_methane_D3d """
TAGL['%s-%s-monoA-unCP' % (dbse, 19)] = """Monomer A from methane_methane_D3d """
TAGL['%s-%s-monoB-unCP' % (dbse, 19)] = """Monomer B from methane_methane_D3d """
TAGL['%s-%s' % (dbse, 20)] = """ methane_Ar_C3v """
TAGL['%s-%s-dimer' % (dbse, 20)] = """Dimer from methane_Ar_C3v """
TAGL['%s-%s-monoA-CP' % (dbse, 20)] = """Monomer A from methane_Ar_C3v """
TAGL['%s-%s-monoB-CP' % (dbse, 20)] = """Monomer B from methane_Ar_C3v """
TAGL['%s-%s-monoA-unCP' % (dbse, 20)] = """Monomer A from methane_Ar_C3v """
TAGL['%s-%s-monoB-unCP' % (dbse, 20)] = """Monomer B from methane_Ar_C3v """
TAGL['%s-%s' % (dbse, 21)] = """ ethene_Ar_C2v """
TAGL['%s-%s-dimer' % (dbse, 21)] = """Dimer from ethene_Ar_C2v """
TAGL['%s-%s-monoA-CP' % (dbse, 21)] = """Monomer A from ethene_Ar_C2v """
TAGL['%s-%s-monoB-CP' % (dbse, 21)] = """Monomer B from ethene_Ar_C2v """
TAGL['%s-%s-monoA-unCP' % (dbse, 21)] = """Monomer A from ethene_Ar_C2v """
TAGL['%s-%s-monoB-unCP' % (dbse, 21)] = """Monomer B from ethene_Ar_C2v """
TAGL['%s-%s' % (dbse, 22)] = """ ethene_ethyne_C2v """
TAGL['%s-%s-dimer' % (dbse, 22)] = """Dimer from ethene_ethyne_C2v """
TAGL['%s-%s-monoA-CP' % (dbse, 22)] = """Monomer A from ethene_ethyne_C2v """
TAGL['%s-%s-monoB-CP' % (dbse, 22)] = """Monomer B from ethene_ethyne_C2v """
TAGL['%s-%s-monoA-unCP' % (dbse, 22)] = """Monomer A from ethene_ethyne_C2v """
TAGL['%s-%s-monoB-unCP' % (dbse, 22)] = """Monomer B from ethene_ethyne_C2v """
TAGL['%s-%s' % (dbse, 23)] = """ ethene_ethene_D2h """
TAGL['%s-%s-dimer' % (dbse, 23)] = """Dimer from ethene_ethene_D2h """
TAGL['%s-%s-monoA-CP' % (dbse, 23)] = """Monomer A from ethene_ethene_D2h """
TAGL['%s-%s-monoB-CP' % (dbse, 23)] = """Monomer B from ethene_ethene_D2h """
TAGL['%s-%s-monoA-unCP' % (dbse, 23)] = """Monomer A from ethene_ethene_D2h """
TAGL['%s-%s-monoB-unCP' % (dbse, 23)] = """Monomer B from ethene_ethene_D2h """
TAGL['%s-%s' % (dbse, 24)] = """ ethyne_ethyne_D2h """
TAGL['%s-%s-dimer' % (dbse, 24)] = """Dimer from ethyne_ethyne_D2h """
TAGL['%s-%s-monoA-CP' % (dbse, 24)] = """Monomer A from ethyne_ethyne_D2h """
TAGL['%s-%s-monoB-CP' % (dbse, 24)] = """Monomer B from ethyne_ethyne_D2h """
TAGL['%s-%s-monoA-unCP' % (dbse, 24)] = """Monomer A from ethyne_ethyne_D2h """
TAGL['%s-%s-monoB-unCP' % (dbse, 24)] = """Monomer B from ethyne_ethyne_D2h """
# <<< Geometry Specification Strings >>>
GEOS = {}
GEOS['%s-%s-dimer' % (dbse, '1')] = qcdb.Molecule("""
0 1
O 0.00000000 -0.05786571 -1.47979303
H 0.00000000 0.82293384 -1.85541474
H 0.00000000 0.07949567 -0.51934253
--
0 1
N 0.00000000 0.01436394 1.46454628
H 0.00000000 -0.98104857 1.65344779
H -0.81348351 0.39876776 1.92934049
H 0.81348351 0.39876776 1.92934049
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '2')] = qcdb.Molecule("""
0 1
O -0.06699914 0.00000000 1.49435474
H 0.81573427 0.00000000 1.86586639
H 0.06885510 0.00000000 0.53914277
--
0 1
O 0.06254775 0.00000000 -1.42263208
H -0.40696540 -0.76017841 -1.77174450
H -0.40696540 0.76017841 -1.77174450
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '3')] = qcdb.Molecule("""
0 1
H 0.00000000 0.00000000 3.85521306
C 0.00000000 0.00000000 2.78649976
N 0.00000000 0.00000000 1.63150791
--
0 1
H 0.00000000 0.00000000 -0.59377492
C 0.00000000 0.00000000 -1.66809824
N 0.00000000 0.00000000 -2.82525056
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '4')] = qcdb.Molecule("""
0 1
H 0.00000000 0.80267982 1.69529329
F 0.00000000 -0.04596666 1.34034818
--
0 1
H 0.00000000 -0.12040787 -0.49082840
F 0.00000000 0.00976945 -1.40424978
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '5')] = qcdb.Molecule("""
0 1
N -0.04998129 -1.58709323 0.00000000
H 0.12296265 -2.16846018 0.81105976
H 0.12296265 -2.16846018 -0.81105976
H 0.65988580 -0.86235298 0.00000000
--
0 1
N 0.04998129 1.58709323 0.00000000
H -0.12296265 2.16846018 0.81105976
H -0.65988580 0.86235298 0.00000000
H -0.12296265 2.16846018 -0.81105976
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '6')] = qcdb.Molecule("""
0 1
C 0.00000000 -0.00000000 1.77071609
H 0.51593378 -0.89362352 1.42025061
H -0.00000000 0.00000000 2.85805859
H 0.51593378 0.89362352 1.42025061
H -1.03186756 0.00000000 1.42025061
--
0 1
H -0.00000000 0.00000000 -0.54877328
F -0.00000000 0.00000000 -1.46803256
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '7')] = qcdb.Molecule("""
0 1
N -0.00000000 0.00000000 1.84833659
H 0.93730979 -0.00000000 2.23206741
H -0.46865489 -0.81173409 2.23206741
H -0.46865489 0.81173409 2.23206741
--
0 1
H 0.00000000 -0.00000000 -0.94497174
C 0.00000000 -0.00000000 -2.03363752
H 0.51251439 0.88770096 -2.40095125
H 0.51251439 -0.88770096 -2.40095125
H -1.02502878 0.00000000 -2.40095125
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '8')] = qcdb.Molecule("""
0 1
C 0.00069016 0.00000000 -1.99985520
H -0.50741740 0.88759452 -2.37290605
H 1.03052749 0.00000000 -2.35282982
H -0.01314396 0.00000000 -0.91190852
H -0.50741740 -0.88759452 -2.37290605
--
0 1
O -0.00472553 0.00000000 1.71597466
H 0.03211863 0.75755459 2.30172044
H 0.03211863 -0.75755459 2.30172044
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '9')] = qcdb.Molecule("""
0 1
C 0.00000000 0.60123980 -1.35383976
O 0.00000000 -0.59301814 -1.55209021
H 0.93542250 1.17427624 -1.26515132
H -0.93542250 1.17427624 -1.26515132
--
0 1
C 0.00000000 -0.60200476 1.55228866
O 0.00000000 0.59238638 1.35511328
H 0.00000000 -1.00937982 2.57524635
H 0.00000000 -1.32002906 0.71694997
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '10')] = qcdb.Molecule("""
0 1
C 0.01058825 -0.66806246 1.29820809
C 0.01058825 0.66806246 1.29820809
H 0.86863216 1.23267933 0.95426815
H -0.84608285 1.23258495 1.64525385
H -0.84608285 -1.23258495 1.64525385
H 0.86863216 -1.23267933 0.95426815
--
0 1
H -0.79685627 0.00000000 -2.50911038
O 0.04347445 0.00000000 -2.04834054
H -0.19067546 0.00000000 -1.11576944
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '11')] = qcdb.Molecule("""
0 1
C 0.00000000 -0.59797089 1.47742864
C 0.00000000 0.42131196 2.33957848
H 0.92113351 -1.02957102 1.10653516
H -0.92113351 -1.02957102 1.10653516
H -0.92393815 0.85124826 2.70694633
H 0.92393815 0.85124826 2.70694633
--
0 1
O 0.00000000 -0.51877334 -1.82845679
C 0.00000000 0.68616220 -1.73709412
H 0.00000000 1.33077474 -2.63186355
H 0.00000000 1.18902807 -0.75645498
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '12')] = qcdb.Molecule("""
0 1
C 0.00000000 0.60356400 -2.18173438
H 0.00000000 1.66847581 -2.18429610
C 0.00000000 -0.60356400 -2.18173438
H 0.00000000 -1.66847581 -2.18429610
--
0 1
C -0.00000000 0.00000000 1.57829513
H -0.00000000 0.00000000 0.51136193
C -0.00000000 0.00000000 2.78576543
H -0.00000000 0.00000000 3.85017859
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '13')] = qcdb.Molecule("""
0 1
C 0.00000000 -0.59662248 1.58722206
C 0.00000000 0.68258238 1.20494642
H 0.92312147 1.22423658 1.04062463
H -0.92312147 1.22423658 1.04062463
H -0.92388993 -1.13738548 1.75121281
H 0.92388993 -1.13738548 1.75121281
--
0 1
N 0.00000000 -0.00401379 -2.31096701
H -0.81122549 -0.45983060 -2.71043881
H 0.00000000 -0.22249432 -1.32128161
H 0.81122549 -0.45983060 -2.71043881
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '14')] = qcdb.Molecule("""
0 1
H 0.92444510 -1.23172221 -1.90619313
H -0.92444510 -1.23172221 -1.90619313
H -0.92444510 1.23172221 -1.90619313
H 0.92444510 1.23172221 -1.90619313
C 0.00000000 0.66728778 -1.90556520
C 0.00000000 -0.66728778 -1.90556520
--
0 1
H -0.00000000 1.23344948 2.82931792
H 0.00000000 1.22547148 0.97776199
H -0.00000000 -1.22547148 0.97776199
H -0.00000000 -1.23344948 2.82931792
C -0.00000000 -0.66711698 1.90601042
C -0.00000000 0.66711698 1.90601042
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '15')] = qcdb.Molecule("""
0 1
C 0.00000000 0.64634385 -1.60849815
C 0.00000000 -0.67914355 -1.45381675
H -0.92399961 -1.24016223 -1.38784883
H 0.92399961 -1.24016223 -1.38784883
H 0.92403607 1.20737602 -1.67357285
H -0.92403607 1.20737602 -1.67357285
--
0 1
H 0.00000000 0.08295411 1.59016711
C 0.00000000 0.02871509 2.67711785
H 0.88825459 0.52261990 3.06664029
H -0.88825459 0.52261990 3.06664029
H 0.00000000 -1.01394800 2.98955227
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '16')] = qcdb.Molecule("""
0 1
C 0.00346000 0.00000000 1.38045208
H 0.84849635 0.00000000 0.68958651
H 0.39513333 0.00000000 2.39584935
H -0.60268447 -0.88994299 1.22482674
H -0.60268447 0.88994299 1.22482674
--
0 1
B -0.00555317 0.00000000 -1.59887976
H 0.58455128 -1.03051800 -1.67949525
H 0.58455128 1.03051800 -1.67949525
H -1.18903148 0.00000000 -1.47677217
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '17')] = qcdb.Molecule("""
0 1
C 0.00000000 -0.06374421 2.42054090
H 0.00000000 1.02169396 2.34238038
H 0.88828307 -0.46131911 1.93307194
H -0.88828307 -0.46131911 1.93307194
H 0.00000000 -0.35363606 3.46945195
--
0 1
C 0.00000000 0.78133572 -1.13543912
H 0.00000000 1.37465349 -2.05114442
H -0.88043002 1.06310554 -0.55580918
C 0.00000000 -0.71332890 -1.44723686
H 0.88043002 1.06310554 -0.55580918
H 0.00000000 -1.30641812 -0.53140693
H -0.88100343 -0.99533072 -2.02587154
H 0.88100343 -0.99533072 -2.02587154
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '18')] = qcdb.Molecule("""
0 1
C -0.00000000 0.00000000 -2.85810471
H 0.39304720 -0.94712229 -2.49369739
H 0.62370837 0.81395000 -2.49369739
H -1.01675556 0.13317229 -2.49369739
H 0.00000000 -0.00000000 -3.94634214
--
0 1
C 0.00000000 -0.00000000 0.76143405
C -0.00000000 -0.00000000 2.28821715
H -0.61711193 -0.80824397 0.36571527
H -0.39140385 0.93855659 0.36571527
H 1.00851577 -0.13031262 0.36571527
H -1.00891703 0.13031295 2.68258296
H 0.39160418 -0.93890425 2.68258296
H 0.61731284 0.80859130 2.68258296
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '19')] = qcdb.Molecule("""
0 1
C -0.00000000 0.00000000 1.81901457
H 0.51274115 0.88809373 1.45476743
H 0.51274115 -0.88809373 1.45476743
H -1.02548230 0.00000000 1.45476743
H 0.00000000 -0.00000000 2.90722072
--
0 1
C 0.00000000 -0.00000000 -1.81901457
H -0.00000000 0.00000000 -2.90722072
H -0.51274115 0.88809373 -1.45476743
H -0.51274115 -0.88809373 -1.45476743
H 1.02548230 -0.00000000 -1.45476743
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '20')] = qcdb.Molecule("""
0 1
C -0.00000000 0.00000000 -2.62458428
H 0.51286762 0.88831278 -2.26110195
H 0.51286762 -0.88831278 -2.26110195
H -0.00000000 0.00000000 -3.71273928
H -1.02573525 0.00000000 -2.26110195
--
0 1
AR -0.00000000 0.00000000 1.05395172
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '21')] = qcdb.Molecule("""
0 1
C 0.00000000 0.66718073 -2.29024825
C 0.00000000 -0.66718073 -2.29024825
H -0.92400768 1.23202333 -2.28975239
H 0.92400768 1.23202333 -2.28975239
H -0.92400768 -1.23202333 -2.28975239
H 0.92400768 -1.23202333 -2.28975239
--
0 1
AR -0.00000000 0.00000000 1.60829261
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '22')] = qcdb.Molecule("""
0 1
H -0.92396100 1.23195600 -1.68478123
H 0.92396100 1.23195600 -1.68478123
H 0.92396100 -1.23195600 -1.68478123
H -0.92396100 -1.23195600 -1.68478123
C 0.00000000 0.66717600 -1.68478123
C 0.00000000 -0.66717600 -1.68478123
--
0 1
H -0.00000000 -1.66786500 1.81521877
H -0.00000000 1.66786500 1.81521877
C -0.00000000 -0.60339700 1.81521877
C -0.00000000 0.60339700 1.81521877
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '23')] = qcdb.Molecule("""
0 1
H -0.92396100 1.23195600 -1.75000000
H 0.92396100 1.23195600 -1.75000000
H 0.92396100 -1.23195600 -1.75000000
H -0.92396100 -1.23195600 -1.75000000
C 0.00000000 0.66717600 -1.75000000
C -0.00000000 -0.66717600 -1.75000000
--
0 1
H -0.92396100 1.23195600 1.75000000
H 0.92396100 1.23195600 1.75000000
H 0.92396100 -1.23195600 1.75000000
H -0.92396100 -1.23195600 1.75000000
C 0.00000000 0.66717600 1.75000000
C -0.00000000 -0.66717600 1.75000000
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '24')] = qcdb.Molecule("""
0 1
H -0.00000000 -1.66786500 -1.75000000
H 0.00000000 1.66786500 -1.75000000
C -0.00000000 -0.60339700 -1.75000000
C 0.00000000 0.60339700 -1.75000000
--
0 1
H -0.00000000 -1.66786500 1.75000000
H 0.00000000 1.66786500 1.75000000
C -0.00000000 -0.60339700 1.75000000
C 0.00000000 0.60339700 1.75000000
units angstrom
""")
# <<< Derived Geometry Strings >>>
for rxn in HRXN:
GEOS['%s-%s-monoA-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1)
GEOS['%s-%s-monoB-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2)
GEOS['%s-%s-monoA-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1, 2)
GEOS['%s-%s-monoB-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2, 1)
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