/usr/share/psi/databases/NCB31.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 (Truhlar) of several classes of noncovalent interactions.
| Geometries from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
| Reference energies from Truhlar and coworkers at site http://comp.chem.umn.edu/database_noncov/noncovalent.htm
| First comprehensive citation JPCA 109 5656 (2005).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'`` || ``'on'``
- **benchmark**
- ``'<benchmark_name>'`` <Reference>.
- |dl| ``'<default_benchmark_name>'`` |dr| <Reference>.
- **subset**
- ``'small'`` 3: HF-HF, He-Ne, HCCH-HCCH
- ``'large'`` 1: BzBz_PD
- ``'HB6'`` hydrogen-bonded
- ``'CT7'`` charge-transfer
- ``'DI6'`` dipole-interacting
- ``'WI7'`` weakly interacting
- ``'PPS5'`` pi-pi stacking
"""
import qcdb
# <<< NCB31 Database Module >>>
dbse = 'NCB31'
# <<< Database Members >>>
HRXN_SM = ['HB6-2', 'WI7-1', 'PPS5-1']
HRXN_LG = ['PPS5-5']
HB6 = ['HB6-1', 'HB6-2', 'HB6-3', 'HB6-4', 'HB6-5', 'HB6-6']
CT7 = ['CT7-1', 'CT7-2', 'CT7-3', 'CT7-4', 'CT7-5', 'CT7-6', 'CT7-7']
DI6 = ['DI6-1', 'DI6-2', 'DI6-3', 'DI6-4', 'DI6-5', 'DI6-6']
WI7 = ['WI7-1', 'WI7-2', 'WI7-3', 'WI7-4', 'WI7-5', 'WI7-6', 'WI7-7']
PPS5 = ['PPS5-1', 'PPS5-2', 'PPS5-3', 'PPS5-4', 'PPS5-5']
HRXN = sum([HB6, CT7, DI6, WI7, PPS5], [])
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
RXNM_CPRLX = {} # reaction matrix of reagent contributions per reaction for counterpoise- and deformation-corrected
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-supramolecular calculations
ACTV_RLX = {} # order of active reagents for deformation-corrected reaction
ACTV_CPRLX = {} # order of active reagents for counterpoise- and deformation-corrected reaction
hold = {}
hold['CT7-1'] = ['C2H4', 'F2']
hold['CT7-2'] = ['NH3', 'F2']
hold['CT7-3'] = ['HCCH', 'ClF']
hold['CT7-4'] = ['HCN', 'ClF']
hold['CT7-5'] = ['NH3', 'Cl2']
hold['CT7-6'] = ['H2O', 'ClF']
hold['CT7-7'] = ['NH3', 'ClF']
hold['DI6-1'] = ['H2S', 'H2S']
hold['DI6-2'] = ['HCl', 'HCl']
hold['DI6-3'] = ['HCl', 'H2S']
hold['DI6-4'] = ['CH3Cl', 'HCl']
hold['DI6-5'] = ['HCN', 'CH3SH']
hold['DI6-6'] = ['CH3SH', 'HCl']
hold['HB6-1'] = ['NH3', 'NH3']
hold['HB6-2'] = ['HF', 'HF']
hold['HB6-3'] = ['H2O', 'H2O']
hold['HB6-4'] = ['NH3', 'H2O']
hold['HB6-5'] = ['HCONH2', 'HCONH2']
hold['HB6-6'] = ['HCOOH', 'HCOOH']
hold['PPS5-1'] = ['HCCH', 'HCCH']
hold['PPS5-2'] = ['C2H4', 'C2H4']
hold['PPS5-3'] = ['Bz', 'Bz']
hold['PPS5-4'] = ['Bz', 'Bz']
hold['PPS5-5'] = ['Bz', 'Bz']
hold['WI7-1'] = ['He', 'Ne']
hold['WI7-2'] = ['He', 'Ar']
hold['WI7-3'] = ['Ne', 'Ne']
hold['WI7-4'] = ['Ne', 'Ar']
hold['WI7-5'] = ['CH4', 'Ne']
hold['WI7-6'] = ['Bz', 'Ne']
hold['WI7-7'] = ['CH4', 'CH4']
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,
'%s-%s-mono-RLX' % (dbse, hold[rxn][0]) : -1,
'%s-%s-mono-RLX' % (dbse, hold[rxn][1]) : -1 }
RXNM_CPRLX['%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,
'%s-%s-mono-RLX' % (dbse, hold[rxn][0]) : -1,
'%s-%s-mono-RLX' % (dbse, hold[rxn][1]) : -1 }
ACTV_SA[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (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_RLX[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-mono-RLX' % (dbse, hold[rxn][0]),
'%s-%s-mono-RLX' % (dbse, hold[rxn][1]) ]
ACTV_CPRLX['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn),
'%s-%s-mono-RLX' % (dbse, hold[rxn][0]),
'%s-%s-mono-RLX' % (dbse, hold[rxn][1]) ]
# <<< Reference Values [kcal/mol] >>>
BIND = {}
nan = float('NaN')
BIND['%s-%s' % (dbse, 'CT7-1' )] = -1.06
BIND['%s-%s' % (dbse, 'CT7-2' )] = -1.81
BIND['%s-%s' % (dbse, 'CT7-3' )] = -3.81
BIND['%s-%s' % (dbse, 'CT7-4' )] = -4.86
BIND['%s-%s' % (dbse, 'CT7-5' )] = -4.88
BIND['%s-%s' % (dbse, 'CT7-6' )] = -5.36
BIND['%s-%s' % (dbse, 'CT7-7' )] = -10.62
BIND['%s-%s' % (dbse, 'DI6-1' )] = -1.66
BIND['%s-%s' % (dbse, 'DI6-2' )] = -2.01
BIND['%s-%s' % (dbse, 'DI6-3' )] = -3.35
BIND['%s-%s' % (dbse, 'DI6-4' )] = -3.55
BIND['%s-%s' % (dbse, 'DI6-5' )] = -3.59
BIND['%s-%s' % (dbse, 'DI6-6' )] = -4.16
BIND['%s-%s' % (dbse, 'HB6-1' )] = -3.15
BIND['%s-%s' % (dbse, 'HB6-2' )] = -4.57
BIND['%s-%s' % (dbse, 'HB6-3' )] = -4.97
BIND['%s-%s' % (dbse, 'HB6-4' )] = -6.41
BIND['%s-%s' % (dbse, 'HB6-5' )] = -14.94
BIND['%s-%s' % (dbse, 'HB6-6' )] = -16.15
BIND['%s-%s' % (dbse, 'PPS5-1' )] = -1.34
BIND['%s-%s' % (dbse, 'PPS5-2' )] = -1.42
BIND['%s-%s' % (dbse, 'PPS5-3' )] = -1.81
BIND['%s-%s' % (dbse, 'PPS5-4' )] = -2.74
BIND['%s-%s' % (dbse, 'PPS5-5' )] = -2.78
BIND['%s-%s' % (dbse, 'WI7-1' )] = -0.04
BIND['%s-%s' % (dbse, 'WI7-2' )] = -0.06
BIND['%s-%s' % (dbse, 'WI7-3' )] = -0.08
BIND['%s-%s' % (dbse, 'WI7-4' )] = -0.13
BIND['%s-%s' % (dbse, 'WI7-5' )] = -0.22
BIND['%s-%s' % (dbse, 'WI7-6' )] = -0.47
BIND['%s-%s' % (dbse, 'WI7-7' )] = -0.51
# <<< Comment Lines >>>
TAGL = {}
TAGL['%s-%s' % (dbse, 'CT7-1' )] = """Ethene-Fluorine Molecule Complex (C2H4-F2) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-1' )] = """Dimer from Ethene-Fluorine Molecule Complex (C2H4-F2) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-1' )] = """Monomer A from Ethene-Fluorine Molecule Complex (C2H4-F2) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-1' )] = """Monomer B from Ethene-Fluorine Molecule Complex (C2H4-F2) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-1' )] = """Monomer A from Ethene-Fluorine Molecule Complex (C2H4-F2) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-1' )] = """Monomer B from Ethene-Fluorine Molecule Complex (C2H4-F2) """
TAGL['%s-%s' % (dbse, 'CT7-2' )] = """Ammonia-Fluorine Molecule Complex (NH3-F2) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-2' )] = """Dimer from Ammonia-Fluorine Molecule Complex (NH3-F2) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-2' )] = """Monomer A from Ammonia-Fluorine Molecule Complex (NH3-F2) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-2' )] = """Monomer B from Ammonia-Fluorine Molecule Complex (NH3-F2) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-2' )] = """Monomer A from Ammonia-Fluorine Molecule Complex (NH3-F2) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-2' )] = """Monomer B from Ammonia-Fluorine Molecule Complex (NH3-F2) """
TAGL['%s-%s' % (dbse, 'CT7-3' )] = """Ethine-Chlorine Monofluoride Complex (HCCH-ClF) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-3' )] = """Dimer from Ethine-Chlorine Monofluoride Complex (HCCH-ClF) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-3' )] = """Monomer A from Ethine-Chlorine Monofluoride Complex (HCCH-ClF) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-3' )] = """Monomer B from Ethine-Chlorine Monofluoride Complex (HCCH-ClF) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-3' )] = """Monomer A from Ethine-Chlorine Monofluoride Complex (HCCH-ClF) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-3' )] = """Monomer B from Ethine-Chlorine Monofluoride Complex (HCCH-ClF) """
TAGL['%s-%s' % (dbse, 'CT7-4' )] = """Hydrogen Cyanide-Chlorine Monofluoride Complex (HCN-ClF) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-4' )] = """Dimer from Hydrogen Cyanide-Chlorine Monofluoride Complex (HCN-ClF) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-4' )] = """Monomer A from Hydrogen Cyanide-Chlorine Monofluoride Complex (HCN-ClF) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-4' )] = """Monomer B from Hydrogen Cyanide-Chlorine Monofluoride Complex (HCN-ClF) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-4' )] = """Monomer A from Hydrogen Cyanide-Chlorine Monofluoride Complex (HCN-ClF) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-4' )] = """Monomer B from Hydrogen Cyanide-Chlorine Monofluoride Complex (HCN-ClF) """
TAGL['%s-%s' % (dbse, 'CT7-5' )] = """Ammonia-Chlorine Molecule (NH3-Cl2) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-5' )] = """Dimer from Ammonia-Chlorine Molecule (NH3-Cl2) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-5' )] = """Monomer A from Ammonia-Chlorine Molecule (NH3-Cl2) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-5' )] = """Monomer B from Ammonia-Chlorine Molecule (NH3-Cl2) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-5' )] = """Monomer A from Ammonia-Chlorine Molecule (NH3-Cl2) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-5' )] = """Monomer B from Ammonia-Chlorine Molecule (NH3-Cl2) """
TAGL['%s-%s' % (dbse, 'CT7-6' )] = """Water-Chlorine Monofluoride Complex (H2O-ClF) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-6' )] = """Dimer from Water-Chlorine Monofluoride Complex (H2O-ClF) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-6' )] = """Monomer A from Water-Chlorine Monofluoride Complex (H2O-ClF) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-6' )] = """Monomer B from Water-Chlorine Monofluoride Complex (H2O-ClF) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-6' )] = """Monomer A from Water-Chlorine Monofluoride Complex (H2O-ClF) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-6' )] = """Monomer B from Water-Chlorine Monofluoride Complex (H2O-ClF) """
TAGL['%s-%s' % (dbse, 'CT7-7' )] = """Ammonia-Chlorine Monofluoride Complex (NH3-ClF) """
TAGL['%s-%s-dimer' % (dbse, 'CT7-7' )] = """Dimer from Ammonia-Chlorine Monofluoride Complex (NH3-ClF) """
TAGL['%s-%s-monoA-CP' % (dbse, 'CT7-7' )] = """Monomer A from Ammonia-Chlorine Monofluoride Complex (NH3-ClF) """
TAGL['%s-%s-monoB-CP' % (dbse, 'CT7-7' )] = """Monomer B from Ammonia-Chlorine Monofluoride Complex (NH3-ClF) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'CT7-7' )] = """Monomer A from Ammonia-Chlorine Monofluoride Complex (NH3-ClF) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'CT7-7' )] = """Monomer B from Ammonia-Chlorine Monofluoride Complex (NH3-ClF) """
TAGL['%s-%s' % (dbse, 'DI6-1' )] = """Hydrogen Sulfide Dimer (H2S-H2S) """
TAGL['%s-%s-dimer' % (dbse, 'DI6-1' )] = """Dimer from Hydrogen Sulfide Dimer (H2S-H2S) """
TAGL['%s-%s-monoA-CP' % (dbse, 'DI6-1' )] = """Monomer A from Hydrogen Sulfide Dimer (H2S-H2S) """
TAGL['%s-%s-monoB-CP' % (dbse, 'DI6-1' )] = """Monomer B from Hydrogen Sulfide Dimer (H2S-H2S) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'DI6-1' )] = """Monomer A from Hydrogen Sulfide Dimer (H2S-H2S) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'DI6-1' )] = """Monomer B from Hydrogen Sulfide Dimer (H2S-H2S) """
TAGL['%s-%s' % (dbse, 'DI6-2' )] = """Hydrogen Chloride Dimer (HCl-HCl) """
TAGL['%s-%s-dimer' % (dbse, 'DI6-2' )] = """Dimer from Hydrogen Chloride Dimer (HCl-HCl) """
TAGL['%s-%s-monoA-CP' % (dbse, 'DI6-2' )] = """Monomer A from Hydrogen Chloride Dimer (HCl-HCl) """
TAGL['%s-%s-monoB-CP' % (dbse, 'DI6-2' )] = """Monomer B from Hydrogen Chloride Dimer (HCl-HCl) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'DI6-2' )] = """Monomer A from Hydrogen Chloride Dimer (HCl-HCl) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'DI6-2' )] = """Monomer B from Hydrogen Chloride Dimer (HCl-HCl) """
TAGL['%s-%s' % (dbse, 'DI6-3' )] = """Hydrogen Chloride-Hydrogen Sulfide Complex (HCl-H2S) """
TAGL['%s-%s-dimer' % (dbse, 'DI6-3' )] = """Dimer from Hydrogen Chloride-Hydrogen Sulfide Complex (HCl-H2S) """
TAGL['%s-%s-monoA-CP' % (dbse, 'DI6-3' )] = """Monomer A from Hydrogen Chloride-Hydrogen Sulfide Complex (HCl-H2S) """
TAGL['%s-%s-monoB-CP' % (dbse, 'DI6-3' )] = """Monomer B from Hydrogen Chloride-Hydrogen Sulfide Complex (HCl-H2S) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'DI6-3' )] = """Monomer A from Hydrogen Chloride-Hydrogen Sulfide Complex (HCl-H2S) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'DI6-3' )] = """Monomer B from Hydrogen Chloride-Hydrogen Sulfide Complex (HCl-H2S) """
TAGL['%s-%s' % (dbse, 'DI6-4' )] = """Methyl Chloride-Hydrogen Chloride (CH3Cl-HCl) """
TAGL['%s-%s-dimer' % (dbse, 'DI6-4' )] = """Dimer from Methyl Chloride-Hydrogen Chloride (CH3Cl-HCl) """
TAGL['%s-%s-monoA-CP' % (dbse, 'DI6-4' )] = """Monomer A from Methyl Chloride-Hydrogen Chloride (CH3Cl-HCl) """
TAGL['%s-%s-monoB-CP' % (dbse, 'DI6-4' )] = """Monomer B from Methyl Chloride-Hydrogen Chloride (CH3Cl-HCl) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'DI6-4' )] = """Monomer A from Methyl Chloride-Hydrogen Chloride (CH3Cl-HCl) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'DI6-4' )] = """Monomer B from Methyl Chloride-Hydrogen Chloride (CH3Cl-HCl) """
TAGL['%s-%s' % (dbse, 'DI6-5' )] = """Hydrogen Cyanide-Methanethiol (HCN-CH3SH) """
TAGL['%s-%s-dimer' % (dbse, 'DI6-5' )] = """Dimer from Hydrogen Cyanide-Methanethiol (HCN-CH3SH) """
TAGL['%s-%s-monoA-CP' % (dbse, 'DI6-5' )] = """Monomer A from Hydrogen Cyanide-Methanethiol (HCN-CH3SH) """
TAGL['%s-%s-monoB-CP' % (dbse, 'DI6-5' )] = """Monomer B from Hydrogen Cyanide-Methanethiol (HCN-CH3SH) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'DI6-5' )] = """Monomer A from Hydrogen Cyanide-Methanethiol (HCN-CH3SH) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'DI6-5' )] = """Monomer B from Hydrogen Cyanide-Methanethiol (HCN-CH3SH) """
TAGL['%s-%s' % (dbse, 'DI6-6' )] = """Methanethiol-Hydrogen Chloride Complex (CH3SH-HCl) """
TAGL['%s-%s-dimer' % (dbse, 'DI6-6' )] = """Dimer from Methanethiol-Hydrogen Chloride Complex (CH3SH-HCl) """
TAGL['%s-%s-monoA-CP' % (dbse, 'DI6-6' )] = """Monomer A from Methanethiol-Hydrogen Chloride Complex (CH3SH-HCl) """
TAGL['%s-%s-monoB-CP' % (dbse, 'DI6-6' )] = """Monomer B from Methanethiol-Hydrogen Chloride Complex (CH3SH-HCl) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'DI6-6' )] = """Monomer A from Methanethiol-Hydrogen Chloride Complex (CH3SH-HCl) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'DI6-6' )] = """Monomer B from Methanethiol-Hydrogen Chloride Complex (CH3SH-HCl) """
TAGL['%s-%s' % (dbse, 'HB6-1' )] = """Ammonia Dimer (NH3-NH3) """
TAGL['%s-%s-dimer' % (dbse, 'HB6-1' )] = """Dimer from Ammonia Dimer (NH3-NH3) """
TAGL['%s-%s-monoA-CP' % (dbse, 'HB6-1' )] = """Monomer A from Ammonia Dimer (NH3-NH3) """
TAGL['%s-%s-monoB-CP' % (dbse, 'HB6-1' )] = """Monomer B from Ammonia Dimer (NH3-NH3) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'HB6-1' )] = """Monomer A from Ammonia Dimer (NH3-NH3) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'HB6-1' )] = """Monomer B from Ammonia Dimer (NH3-NH3) """
TAGL['%s-%s' % (dbse, 'HB6-2' )] = """Hydrogen Fluoride Dimer (HF-HF) """
TAGL['%s-%s-dimer' % (dbse, 'HB6-2' )] = """Dimer from Hydrogen Fluoride Dimer (HF-HF) """
TAGL['%s-%s-monoA-CP' % (dbse, 'HB6-2' )] = """Monomer A from Hydrogen Fluoride Dimer (HF-HF) """
TAGL['%s-%s-monoB-CP' % (dbse, 'HB6-2' )] = """Monomer B from Hydrogen Fluoride Dimer (HF-HF) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'HB6-2' )] = """Monomer A from Hydrogen Fluoride Dimer (HF-HF) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'HB6-2' )] = """Monomer B from Hydrogen Fluoride Dimer (HF-HF) """
TAGL['%s-%s' % (dbse, 'HB6-3' )] = """Water Dimer (H2O-H2O) """
TAGL['%s-%s-dimer' % (dbse, 'HB6-3' )] = """Dimer from Water Dimer (H2O-H2O) """
TAGL['%s-%s-monoA-CP' % (dbse, 'HB6-3' )] = """Monomer A from Water Dimer (H2O-H2O) """
TAGL['%s-%s-monoB-CP' % (dbse, 'HB6-3' )] = """Monomer B from Water Dimer (H2O-H2O) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'HB6-3' )] = """Monomer A from Water Dimer (H2O-H2O) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'HB6-3' )] = """Monomer B from Water Dimer (H2O-H2O) """
TAGL['%s-%s' % (dbse, 'HB6-4' )] = """Ammonia-Water Complex (NH3-H2O) """
TAGL['%s-%s-dimer' % (dbse, 'HB6-4' )] = """Dimer from Ammonia-Water Complex (NH3-H2O) """
TAGL['%s-%s-monoA-CP' % (dbse, 'HB6-4' )] = """Monomer A from Ammonia-Water Complex (NH3-H2O) """
TAGL['%s-%s-monoB-CP' % (dbse, 'HB6-4' )] = """Monomer B from Ammonia-Water Complex (NH3-H2O) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'HB6-4' )] = """Monomer A from Ammonia-Water Complex (NH3-H2O) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'HB6-4' )] = """Monomer B from Ammonia-Water Complex (NH3-H2O) """
TAGL['%s-%s' % (dbse, 'HB6-5' )] = """Formamide Dimer (HCONH2-HCONH2) """
TAGL['%s-%s-dimer' % (dbse, 'HB6-5' )] = """Dimer from Formamide Dimer (HCONH2-HCONH2) """
TAGL['%s-%s-monoA-CP' % (dbse, 'HB6-5' )] = """Monomer A from Formamide Dimer (HCONH2-HCONH2) """
TAGL['%s-%s-monoB-CP' % (dbse, 'HB6-5' )] = """Monomer B from Formamide Dimer (HCONH2-HCONH2) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'HB6-5' )] = """Monomer A from Formamide Dimer (HCONH2-HCONH2) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'HB6-5' )] = """Monomer B from Formamide Dimer (HCONH2-HCONH2) """
TAGL['%s-%s' % (dbse, 'HB6-6' )] = """Formic Acid Dimer (HCOOH-HCOOH) """
TAGL['%s-%s-dimer' % (dbse, 'HB6-6' )] = """Dimer from Formic Acid Dimer (HCOOH-HCOOH) """
TAGL['%s-%s-monoA-CP' % (dbse, 'HB6-6' )] = """Monomer A from Formic Acid Dimer (HCOOH-HCOOH) """
TAGL['%s-%s-monoB-CP' % (dbse, 'HB6-6' )] = """Monomer B from Formic Acid Dimer (HCOOH-HCOOH) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'HB6-6' )] = """Monomer A from Formic Acid Dimer (HCOOH-HCOOH) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'HB6-6' )] = """Monomer B from Formic Acid Dimer (HCOOH-HCOOH) """
TAGL['%s-%s' % (dbse, 'PPS5-1' )] = """Ethine Dimer (HCCH-HCCH) """
TAGL['%s-%s-dimer' % (dbse, 'PPS5-1' )] = """Dimer from Ethine Dimer (HCCH-HCCH) """
TAGL['%s-%s-monoA-CP' % (dbse, 'PPS5-1' )] = """Monomer A from Ethine Dimer (HCCH-HCCH) """
TAGL['%s-%s-monoB-CP' % (dbse, 'PPS5-1' )] = """Monomer B from Ethine Dimer (HCCH-HCCH) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'PPS5-1' )] = """Monomer A from Ethine Dimer (HCCH-HCCH) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'PPS5-1' )] = """Monomer B from Ethine Dimer (HCCH-HCCH) """
TAGL['%s-%s' % (dbse, 'PPS5-2' )] = """Ethene Dimer (C2H4-C2H4) """
TAGL['%s-%s-dimer' % (dbse, 'PPS5-2' )] = """Dimer from Ethene Dimer (C2H4-C2H4) """
TAGL['%s-%s-monoA-CP' % (dbse, 'PPS5-2' )] = """Monomer A from Ethene Dimer (C2H4-C2H4) """
TAGL['%s-%s-monoB-CP' % (dbse, 'PPS5-2' )] = """Monomer B from Ethene Dimer (C2H4-C2H4) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'PPS5-2' )] = """Monomer A from Ethene Dimer (C2H4-C2H4) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'PPS5-2' )] = """Monomer B from Ethene Dimer (C2H4-C2H4) """
TAGL['%s-%s' % (dbse, 'PPS5-3' )] = """Sandwich Benzene Dimer (BzBz_S) """
TAGL['%s-%s-dimer' % (dbse, 'PPS5-3' )] = """Dimer from Sandwich Benzene Dimer (BzBz_S) """
TAGL['%s-%s-monoA-CP' % (dbse, 'PPS5-3' )] = """Monomer A from Sandwich Benzene Dimer (BzBz_S) """
TAGL['%s-%s-monoB-CP' % (dbse, 'PPS5-3' )] = """Monomer B from Sandwich Benzene Dimer (BzBz_S) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'PPS5-3' )] = """Monomer A from Sandwich Benzene Dimer (BzBz_S) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'PPS5-3' )] = """Monomer B from Sandwich Benzene Dimer (BzBz_S) """
TAGL['%s-%s' % (dbse, 'PPS5-4' )] = """T-Shaped Benzene Dimer (BzBz_T) """
TAGL['%s-%s-dimer' % (dbse, 'PPS5-4' )] = """Dimer from T-Shaped Benzene Dimer (BzBz_T) """
TAGL['%s-%s-monoA-CP' % (dbse, 'PPS5-4' )] = """Monomer A from T-Shaped Benzene Dimer (BzBz_T) """
TAGL['%s-%s-monoB-CP' % (dbse, 'PPS5-4' )] = """Monomer B from T-Shaped Benzene Dimer (BzBz_T) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'PPS5-4' )] = """Monomer A from T-Shaped Benzene Dimer (BzBz_T) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'PPS5-4' )] = """Monomer B from T-Shaped Benzene Dimer (BzBz_T) """
TAGL['%s-%s' % (dbse, 'PPS5-5' )] = """Parallel-Displaced Benzene Dimer (BzBz_PD) """
TAGL['%s-%s-dimer' % (dbse, 'PPS5-5' )] = """Dimer from Parallel-Displaced Benzene Dimer (BzBz_PD) """
TAGL['%s-%s-monoA-CP' % (dbse, 'PPS5-5' )] = """Monomer A from Parallel-Displaced Benzene Dimer (BzBz_PD) """
TAGL['%s-%s-monoB-CP' % (dbse, 'PPS5-5' )] = """Monomer B from Parallel-Displaced Benzene Dimer (BzBz_PD) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'PPS5-5' )] = """Monomer A from Parallel-Displaced Benzene Dimer (BzBz_PD) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'PPS5-5' )] = """Monomer B from Parallel-Displaced Benzene Dimer (BzBz_PD) """
TAGL['%s-%s' % (dbse, 'WI7-1' )] = """Helium-Neon Complex (He-Ne) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-1' )] = """Dimer from Helium-Neon Complex (He-Ne) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-1' )] = """Monomer A from Helium-Neon Complex (He-Ne) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-1' )] = """Monomer B from Helium-Neon Complex (He-Ne) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-1' )] = """Monomer A from Helium-Neon Complex (He-Ne) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-1' )] = """Monomer B from Helium-Neon Complex (He-Ne) """
TAGL['%s-%s' % (dbse, 'WI7-2' )] = """Helium-Argon Complex (He-Ar) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-2' )] = """Dimer from Helium-Argon Complex (He-Ar) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-2' )] = """Monomer A from Helium-Argon Complex (He-Ar) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-2' )] = """Monomer B from Helium-Argon Complex (He-Ar) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-2' )] = """Monomer A from Helium-Argon Complex (He-Ar) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-2' )] = """Monomer B from Helium-Argon Complex (He-Ar) """
TAGL['%s-%s' % (dbse, 'WI7-3' )] = """Neon Dimer (Ne-Ne) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-3' )] = """Dimer from Neon Dimer (Ne-Ne) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-3' )] = """Monomer A from Neon Dimer (Ne-Ne) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-3' )] = """Monomer B from Neon Dimer (Ne-Ne) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-3' )] = """Monomer A from Neon Dimer (Ne-Ne) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-3' )] = """Monomer B from Neon Dimer (Ne-Ne) """
TAGL['%s-%s' % (dbse, 'WI7-4' )] = """Neon-Argon Complex (Ne-Ar) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-4' )] = """Dimer from Neon-Argon Complex (Ne-Ar) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-4' )] = """Monomer A from Neon-Argon Complex (Ne-Ar) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-4' )] = """Monomer B from Neon-Argon Complex (Ne-Ar) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-4' )] = """Monomer A from Neon-Argon Complex (Ne-Ar) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-4' )] = """Monomer B from Neon-Argon Complex (Ne-Ar) """
TAGL['%s-%s' % (dbse, 'WI7-5' )] = """Methane-Neon Complex (CH4-Ne) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-5' )] = """Dimer from Methane-Neon Complex (CH4-Ne) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-5' )] = """Monomer A from Methane-Neon Complex (CH4-Ne) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-5' )] = """Monomer B from Methane-Neon Complex (CH4-Ne) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-5' )] = """Monomer A from Methane-Neon Complex (CH4-Ne) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-5' )] = """Monomer B from Methane-Neon Complex (CH4-Ne) """
TAGL['%s-%s' % (dbse, 'WI7-6' )] = """Benzene-Neon Complex (Bz-Ne) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-6' )] = """Dimer from Benzene-Neon Complex (Bz-Ne) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-6' )] = """Monomer A from Benzene-Neon Complex (Bz-Ne) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-6' )] = """Monomer B from Benzene-Neon Complex (Bz-Ne) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-6' )] = """Monomer A from Benzene-Neon Complex (Bz-Ne) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-6' )] = """Monomer B from Benzene-Neon Complex (Bz-Ne) """
TAGL['%s-%s' % (dbse, 'WI7-7' )] = """Methane Dimer (CH4-CH4) """
TAGL['%s-%s-dimer' % (dbse, 'WI7-7' )] = """Dimer from Methane Dimer (CH4-CH4) """
TAGL['%s-%s-monoA-CP' % (dbse, 'WI7-7' )] = """Monomer A from Methane Dimer (CH4-CH4) """
TAGL['%s-%s-monoB-CP' % (dbse, 'WI7-7' )] = """Monomer B from Methane Dimer (CH4-CH4) """
TAGL['%s-%s-monoA-unCP' % (dbse, 'WI7-7' )] = """Monomer A from Methane Dimer (CH4-CH4) """
TAGL['%s-%s-monoB-unCP' % (dbse, 'WI7-7' )] = """Monomer B from Methane Dimer (CH4-CH4) """
TAGL['%s-%s-mono-RLX' % (dbse, 'HCCH' )] = """Ethine Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'C2H4' )] = """Ethene Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'Bz' )] = """Benzene Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'CH3Cl' )] = """Methyl Chloride Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'CH3SH' )] = """Methanethiol Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'CH4' )] = """Methane Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'F2' )] = """Fluorine Molecule Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'H2O' )] = """Water Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'H2S' )] = """Hydrogen Sulfide Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'HCl' )] = """Hydrogen Chloride Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'HCN' )] = """Hydrogen Cyanide Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'HCONH2' )] = """Formamide Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'HCOOH' )] = """Formic Acid Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'He' )] = """Helium Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'Ne' )] = """Neon Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'Ar' )] = """Argon Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'HF' )] = """Hydrogen Fluoride Relaxed Monomer """
TAGL['%s-%s-mono-RLX' % (dbse, 'NH3' )] = """Ammonia Relaxed Monomer """
# <<< Geometry Specification Strings >>>
GEOS = {}
GEOS['%s-%s-%s' % (dbse, 'CT7-1', 'dimer')] = qcdb.Molecule("""
0 1
C 0.00000000 -2.19285000 -0.66839500
C -0.00000000 -2.19286000 0.66839500
H -0.92518700 -2.19231600 -1.23398200
H 0.92518700 -2.19232500 -1.23398300
H -0.92518700 -2.19232000 1.23398200
H 0.92518700 -2.19231100 1.23398200
--
0 1
F 0.00000000 0.78568800 0.00000000
F 0.00000000 2.20564800 0.00000100
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CT7-2', 'dimer')] = qcdb.Molecule("""
0 1
N 0.00000000 0.00000000 -2.14998500
H 0.00000000 0.93965200 -2.53440100
H 0.81376200 -0.46982600 -2.53440100
H -0.81376200 -0.46982600 -2.53440100
--
0 1
F 0.00000000 0.00000000 0.54577100
F 0.00000000 0.00000000 1.97124000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CT7-3', 'dimer')] = qcdb.Molecule("""
0 1
H 0.00000000 1.67189100 -2.21255500
C 0.00000000 0.60529300 -2.19955900
C 0.00000000 -0.60529300 -2.19955900
H 0.00000000 -1.67189100 -2.21255500
--
0 1
Cl 0.00000000 -0.00000000 0.61188000
F 0.00000000 -0.00000000 2.26865100
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CT7-4', 'dimer')] = qcdb.Molecule("""
0 1
N 0.00000000 0.00000000 -1.83951900
C 0.00000000 0.00000000 -2.99573100
H 0.00000000 0.00000000 -4.06502600
--
0 1
F -0.00000000 0.00000000 2.42592000
Cl -0.00000000 0.00000000 0.76957400
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CT7-5', 'dimer')] = qcdb.Molecule("""
0 1
N 0.00000000 0.00000000 -2.83845100
H 0.00000000 0.94268700 -3.21538300
H 0.81639100 -0.47134300 -3.21538300
H -0.81639100 -0.47134300 -3.21538300
--
0 1
Cl 0.00000000 0.00000000 -0.15004400
Cl 0.00000000 0.00000000 1.88623900
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CT7-6', 'dimer')] = qcdb.Molecule("""
0 1
O 2.23981900 0.00002700 -0.08823100
H 2.60088700 0.76196300 0.37705500
H 2.60108700 -0.76172700 0.37719400
--
0 1
Cl -0.31586800 -0.00006600 -0.01691400
F -1.97230800 0.00007400 0.02657000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CT7-7', 'dimer')] = qcdb.Molecule("""
0 1
N 0.00000000 0.00000000 -2.05789900
H 0.00000000 0.94960500 -2.41448800
H 0.82238200 -0.47480300 -2.41448800
H -0.82238200 -0.47480300 -2.41448800
--
0 1
Cl 0.00000000 0.00000000 0.24385500
F 0.00000000 0.00000000 1.94480300
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'DI6-1', 'dimer')] = qcdb.Molecule("""
0 1
S -2.03099600 0.10323300 -0.00078200
H -1.93402000 -0.81846200 0.96967600
H -1.94045000 -0.83661600 -0.95429900
--
0 1
S 2.07983800 -0.08511200 0.00018100
H 2.33915400 1.23101900 -0.00221400
H 0.75384800 0.13412100 -0.00353700
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'DI6-2', 'dimer')] = qcdb.Molecule("""
0 1
Cl 1.86082400 -0.06541100 -0.00006800
H 1.75394100 1.21098100 0.00034100
--
0 1
Cl -1.92526600 0.00557100 -0.00009700
H -0.65842700 -0.19370300 0.00247600
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'DI6-3', 'dimer')] = qcdb.Molecule("""
0 1
Cl -1.91163600 -0.00001100 0.00349800
H -0.62731700 -0.00005800 -0.10405100
--
0 1
S 1.84252900 0.00001300 -0.10154300
H 1.82277900 -0.96181000 0.83465000
H 1.82187700 0.96186000 0.83462200
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'DI6-4', 'dimer')] = qcdb.Molecule("""
0 1
C -1.49512800 1.12579900 -0.00000200
Cl -1.40247600 -0.66254400 0.00013900
H -0.48106900 1.51836100 -0.00121600
H -2.02718100 1.43516300 0.89531200
H -2.02924000 1.43492300 -0.89417200
--
0 1
Cl 2.13960800 0.03729800 -0.00013800
H 0.97700200 -0.51405400 0.00007200
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'DI6-5', 'dimer')] = qcdb.Molecule("""
0 1
C 1.99644300 0.05718500 -0.00648300
N 2.98021800 0.65834500 0.10945000
H 1.07234100 -0.48518900 -0.10641600
--
0 1
S -1.51439900 -0.79999400 -0.11697900
C -1.57014400 1.01297400 0.01160700
H -1.55457900 -1.05260000 1.20049200
H -1.54556000 1.39238100 -1.01019600
H -0.70866100 1.40255300 0.55309700
H -2.49314500 1.33992300 0.48665400
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'DI6-6', 'dimer')] = qcdb.Molecule("""
0 1
C -1.44764800 1.15564900 0.01851300
S -1.41459500 -0.65984600 -0.08354400
H -1.46628400 1.51681600 -1.00988000
H -0.55297100 1.53526500 0.51001200
H -2.34423900 1.49773300 0.53186300
H -1.37736100 -0.89092100 1.23821400
--
0 1
Cl 2.12576600 0.02408100 0.00315600
H 0.92223800 -0.44463500 -0.09824700
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HB6-1', 'dimer')] = qcdb.Molecule("""
0 1
N 1.57522500 0.00008500 -0.04260700
H 2.13110800 0.81394900 -0.28661400
H 1.49645000 -0.00293600 0.97025700
H 2.13172100 -0.81189200 -0.29145300
--
0 1
N -1.68824500 0.00008300 0.10484800
H -2.12640300 -0.81268000 -0.31731000
H -2.12744200 0.81184200 -0.31815800
H -0.71429700 0.00054300 -0.19240700
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HB6-2', 'dimer')] = qcdb.Molecule("""
0 1
F 1.32373600 -0.09022600 -0.00000700
H 1.74043700 0.73339000 0.00001300
--
0 1
F -1.45719500 0.01925700 -0.00001100
H -0.53931000 -0.09466400 0.00014500
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HB6-3', 'dimer')] = qcdb.Molecule("""
0 1
O 1.53175000 0.00592200 -0.12088000
H 0.57596800 -0.00524900 0.02496600
H 1.90624900 -0.03756100 0.76321800
--
0 1
O -1.39622600 -0.00499000 0.10676600
H -1.78937200 -0.74228300 -0.37100900
H -1.77703700 0.77763800 -0.30426400
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HB6-4', 'dimer')] = qcdb.Molecule("""
0 1
N -1.39559100 -0.02156400 0.00003700
H -1.62981100 0.96109600 -0.10622400
H -1.86276700 -0.51254400 -0.75597400
H -1.83354700 -0.33077000 0.86230700
--
0 1
O 1.56850100 0.10589200 0.00000500
H 0.60673600 -0.03396200 -0.00062800
H 1.94051900 -0.78000500 0.00022200
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HB6-5', 'dimer')] = qcdb.Molecule("""
0 1
O -1.14108700 1.44521200 0.00000000
C -0.06175400 2.03094700 0.00000000
H -0.01368700 3.13016900 0.00000000
N 1.14108700 1.43587700 0.00000000
H 1.21768600 0.41652700 0.00000000
H 1.97144600 2.00209500 0.00000000
--
0 1
O 1.14108700 -1.44521200 0.00000000
C 0.06175400 -2.03094700 0.00000000
H 0.01368700 -3.13016900 0.00000000
N -1.14108700 -1.43587700 0.00000000
H -1.21768600 -0.41652700 0.00000000
H -1.97144600 -2.00209500 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HB6-6', 'dimer')] = qcdb.Molecule("""
0 1
C -0.12023400 1.91407000 0.00000000
H -0.16729500 3.00701800 0.00000000
O -1.12185700 1.22098200 0.00000000
O 1.12185700 1.48048900 0.00000000
H 1.12758200 0.48902400 0.00000000
--
0 1
O 1.12185700 -1.22098200 0.00000000
C 0.12023400 -1.91407000 0.00000000
O -1.12185700 -1.48048900 0.00000000
H -1.12758200 -0.48902400 0.00000000
H 0.16729500 -3.00701800 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'PPS5-1', 'dimer')] = qcdb.Molecule("""
0 1
C -0.41254600 1.67817500 0.00000000
C 0.41254600 2.56162700 0.00000000
H -1.13202600 0.89080900 0.00000000
H 1.13465100 3.34577000 0.00000000
--
0 1
C 0.41254600 -1.67817500 0.00000000
C -0.41254600 -2.56162700 0.00000000
H 1.13202600 -0.89080900 0.00000000
H -1.13465100 -3.34577000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'PPS5-2', 'dimer')] = qcdb.Molecule("""
0 1
C 1.85776800 0.47280300 0.47242500
C 1.85776800 -0.47280300 -0.47242500
H 0.93377200 0.87468800 0.87406300
H 2.78381800 0.87170900 0.87155600
H 2.78381800 -0.87170900 -0.87155600
H 0.93377200 -0.87468800 -0.87406300
--
0 1
C -1.85776800 0.47280300 -0.47242500
C -1.85776800 -0.47280300 0.47242500
H -2.78381800 0.87170900 -0.87155600
H -0.93377200 0.87468800 -0.87406300
H -0.93377200 -0.87468800 0.87406300
H -2.78381800 -0.87170900 0.87155600
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'PPS5-3', 'dimer')] = qcdb.Molecule("""
0 1
C 0.00000000 1.95000000 1.39150000
H 0.00000000 1.95000000 2.47150000
C 1.20507435 1.95000000 0.69575000
H 2.14038179 1.95000000 1.23575000
C 1.20507435 1.95000000 -0.69575000
H 2.14038179 1.95000000 -1.23575000
C -0.00000000 1.95000000 -1.39150000
H -0.00000000 1.95000000 -2.47150000
C -1.20507435 1.95000000 -0.69575000
H -2.14038179 1.95000000 -1.23575000
C -1.20507435 1.95000000 0.69575000
H -2.14038179 1.95000000 1.23575000
--
0 1
C -1.20507435 -1.95000000 -0.69575000
H -2.14038179 -1.95000000 -1.23575000
C -0.00000000 -1.95000000 -1.39150000
H -0.00000000 -1.95000000 -2.47150000
C 1.20507435 -1.95000000 -0.69575000
H 2.14038179 -1.95000000 -1.23575000
C 1.20507435 -1.95000000 0.69575000
H 2.14038179 -1.95000000 1.23575000
C -0.00000000 -1.95000000 1.39150000
H -0.00000000 -1.95000000 2.47150000
C -1.20507435 -1.95000000 0.69575000
H -2.14038179 -1.95000000 1.23575000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'PPS5-4', 'dimer')] = qcdb.Molecule("""
0 1
C 1.39150000 -0.00000000 2.49575000
H 2.47150000 -0.00000000 2.49575000
C 0.69575000 1.20507435 2.49575000
H 1.23575000 2.14038179 2.49575000
C 0.69575000 -1.20507435 2.49575000
H 1.23575000 -2.14038179 2.49575000
C -0.69575000 1.20507435 2.49575000
H -1.23575000 2.14038179 2.49575000
C -0.69575000 -1.20507435 2.49575000
H -1.23575000 -2.14038179 2.49575000
C -1.39150000 -0.00000000 2.49575000
H -2.47150000 -0.00000000 2.49575000
--
0 1
C 0.00000000 0.00000000 -1.10425000
C -0.00000000 -1.20507435 -1.80000000
H -0.00000000 -2.14038179 -1.26000000
H 0.00000000 0.00000000 -0.02425000
C -0.00000000 -1.20507435 -3.19150000
H -0.00000000 -2.14038179 -3.73150000
C -0.00000000 0.00000000 -3.88725000
H -0.00000000 0.00000000 -4.96725000
C -0.00000000 1.20507435 -3.19150000
H 0.00000000 2.14038179 -3.73150000
C 0.00000000 1.20507435 -1.80000000
H 0.00000000 2.14038179 -1.26000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'PPS5-5', 'dimer')] = qcdb.Molecule("""
0 1
C -0.80000000 1.80000000 1.39150000
H -0.80000000 1.80000000 2.47150000
C 0.40507435 1.80000000 0.69575000
H 1.34038179 1.80000000 1.23575000
C -2.00507435 1.80000000 0.69575000
H -2.94038179 1.80000000 1.23575000
C 0.40507435 1.80000000 -0.69575000
H 1.34038179 1.80000000 -1.23575000
C -2.00507435 1.80000000 -0.69575000
H -2.94038179 1.80000000 -1.23575000
C -0.80000000 1.80000000 -1.39150000
H -0.80000000 1.80000000 -2.47150000
--
0 1
C 0.80000000 -1.80000000 -1.39150000
C 2.00507435 -1.80000000 -0.69575000
H 2.94038179 -1.80000000 -1.23575000
H 0.80000000 -1.80000000 -2.47150000
C 2.00507435 -1.80000000 0.69575000
H 2.94038179 -1.80000000 1.23575000
C 0.80000000 -1.80000000 1.39150000
H 0.80000000 -1.80000000 2.47150000
C -0.40507435 -1.80000000 0.69575000
H -1.34038179 -1.80000000 1.23575000
C -0.40507435 -1.80000000 -0.69575000
H -1.34038179 -1.80000000 -1.23575000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-1', 'dimer')] = qcdb.Molecule("""
0 1
He 0.00000000 0.00000000 0.00000000
--
0 1
Ne 3.03100000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-2', 'dimer')] = qcdb.Molecule("""
0 1
He 0.00000000 0.00000000 0.00000000
--
0 1
Ar 3.48000000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-3', 'dimer')] = qcdb.Molecule("""
0 1
Ne 0.00000000 0.00000000 0.00000000
--
0 1
Ne 3.09100000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-4', 'dimer')] = qcdb.Molecule("""
0 1
Ne 0.00000000 0.00000000 0.00000000
--
0 1
Ar 3.48900000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-5', 'dimer')] = qcdb.Molecule("""
0 1
Ne 0.00070500 -0.03504900 -1.74260200
--
0 1
C -0.00070500 0.03504800 1.74257700
H -0.00115700 0.05752400 2.83186300
H -0.02121400 1.05430800 1.35836800
H -0.87960700 -0.50371400 1.39016200
H 0.89915700 -0.46792400 1.39016200
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-6', 'dimer')] = qcdb.Molecule("""
0 1
C 0.00000000 1.39566300 -0.61935100
C -1.20868000 0.69783100 -0.61935100
C -1.20868000 -0.69783100 -0.61935100
C -0.00000000 -1.39566300 -0.61935100
C 1.20868000 -0.69783100 -0.61935100
C 1.20868000 0.69783100 -0.61935100
H 0.00000000 2.48003700 -0.61754900
H -2.14777500 1.24001800 -0.61754900
H -2.14777500 -1.24001800 -0.61754900
H -0.00000000 -2.48003700 -0.61754900
H 2.14777500 -1.24001800 -0.61754900
H 2.14777500 1.24001800 -0.61754900
--
0 1
Ne 0.00000000 0.00000000 2.60019400
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'WI7-7', 'dimer')] = qcdb.Molecule("""
0 1
C -0.00000000 0.00000000 1.80727900
H -0.00000000 1.02664300 1.44240000
H -0.88909900 -0.51332200 1.44240000
H -0.00000000 0.00000000 2.89684300
H 0.88909900 -0.51332200 1.44240000
--
0 1
C -0.00000000 -0.00000000 -1.80727900
H 0.88909900 0.51332200 -1.44240000
H -0.00000000 -0.00000000 -2.89684300
H -0.88909900 0.51332200 -1.44240000
H -0.00000000 -1.02664300 -1.44240000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HCCH', 'mono-RLX')] = qcdb.Molecule("""
0 1
C 0.00000400 -0.60420400 0.00000000
C 0.00000400 0.60419800 0.00000000
H 0.00679500 -1.67012800 0.00000000
H -0.00683900 1.67016300 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'C2H4', 'mono-RLX')] = qcdb.Molecule("""
0 1
C 0.00000000 0.00000000 0.66807800
C 0.00000000 0.00000000 -0.66807800
H 0.00000000 0.92453300 1.23491900
H 0.00000000 -0.92453300 1.23491900
H 0.00000000 0.92453300 -1.23491900
H 0.00000000 -0.92453300 -1.23491900
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'Bz', 'mono-RLX')] = qcdb.Molecule("""
0 1
C 0.00000000 1.39567100 -0.61715800
C -1.20868600 0.69783500 -0.61715800
C -1.20868600 -0.69783500 -0.61715800
C 0.00000000 -1.39567100 -0.61715800
C 1.20868600 -0.69783500 -0.61715800
C 1.20868600 0.69783500 -0.61715800
H 0.00000000 2.47987600 -0.61699800
H -2.14763600 1.23993800 -0.61699800
H -2.14763600 -1.23993800 -0.61699800
H 0.00000000 -2.47987600 -0.61699800
H 2.14763600 -1.23993800 -0.61699800
H 2.14763600 1.23993800 -0.61699800
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CH3Cl', 'mono-RLX')] = qcdb.Molecule("""
0 1
C 0.00000000 0.00000000 -1.12626800
Cl 0.00000000 0.00000000 0.65820600
H 0.00000000 1.03097000 -1.47059600
H 0.89284600 -0.51548500 -1.47059600
H -0.89284600 -0.51548500 -1.47059600
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CH3SH', 'mono-RLX')] = qcdb.Molecule("""
0 1
C -0.04788200 1.15150600 0.00000000
S -0.04788200 -0.66495900 0.00000000
H 1.28433700 -0.82104700 0.00000000
H -1.09471300 1.45662100 0.00000000
H 0.43188500 1.54736900 0.89371000
H 0.43188500 1.54736900 -0.89371000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'CH4', 'mono-RLX')] = qcdb.Molecule("""
0 1
C 0.00000000 0.00000000 0.00000000
H 0.00000000 -1.08947061 0.00000000
H -1.02716274 0.36315688 0.00000000
H 0.34238759 0.36315688 0.96841832
H 0.34238759 0.36315688 -0.96841832
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'F2', 'mono-RLX')] = qcdb.Molecule("""
0 1
F 0.00000000 0.00000000 1.41423000
F 0.00000000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'H2O', 'mono-RLX')] = qcdb.Molecule("""
0 1
O 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 0.96183119
H 0.00000000 0.93357861 -0.23140921
O
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'H2S', 'mono-RLX')] = qcdb.Molecule("""
0 1
S 0.00000000 0.00000000 0.10389400
H 0.00000000 0.96116200 -0.83115300
H 0.00000000 -0.96116200 -0.83115300
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HCl', 'mono-RLX')] = qcdb.Molecule("""
0 1
Cl 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.27907275
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HCN', 'mono-RLX')] = qcdb.Molecule("""
0 1
C 0.00000000 0.00000000 -0.50103200
N 0.00000000 0.00000000 0.65706900
H 0.00000000 0.00000000 -1.57005300
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HCONH2', 'mono-RLX')] = qcdb.Molecule("""
0 1
C -0.16068500 0.38839900 -0.00053800
O -1.19570500 -0.24639200 0.00018900
N 1.08330000 -0.15841900 -0.00029100
H -0.13991800 1.49035000 0.00139300
H 1.18225800 -1.16041500 0.00111600
H 1.90431600 0.41973500 0.00124500
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HCOOH', 'mono-RLX')] = qcdb.Molecule("""
0 1
C -0.13470200 0.40125100 -0.00024900
O -1.13426200 -0.26458200 0.00006900
O 1.11868000 -0.09107500 0.00005600
H -0.10761700 1.49546500 0.00051300
H 1.04048400 -1.05771400 -0.00002000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'He', 'mono-RLX')] = qcdb.Molecule("""
0 1
He 0.00000000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'Ne', 'mono-RLX')] = qcdb.Molecule("""
0 1
Ne 0.00000000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'Ar', 'mono-RLX')] = qcdb.Molecule("""
0 1
Ar 0.00000000 0.00000000 0.00000000
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'HF', 'mono-RLX')] = qcdb.Molecule("""
0 1
F 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 0.92073754
units angstrom
""")
GEOS['%s-%s-%s' % (dbse, 'NH3', 'mono-RLX')] = qcdb.Molecule("""
0 1
N 0.00000000 0.00000000 0.11501300
H 0.00000000 0.93975200 -0.26836400
H 0.81385000 -0.46987600 -0.26836400
H -0.81385000 -0.46987600 -0.26836400
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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