--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: L7
  references: 
    "10.1021/ct400036b": "Sedlak, R.; Janowski, T.; Pitoňák, M.; Řezáč, J.; Pulay, P.; Hobza, P. J. Chem. Theory Comput. 2013, 9, 3364–3374."
  text: "CCSD(T) or QCISD(T) interaction energies in large noncovalent complexes"
  method_energy: CSD(T) or QCISD(T), composite extrapolation (from basis set of limited size)

  groups_by: by the type of the interaction
  groups:
    - dispersion
    - mixed
  
  global_setup:
    job: interaction
    molecule_a:
      charge: 0
      multiplicity: 1
    molecule_b:
      charge: 0
      multiplicity: 1

#===============================================================================
# Items
#===============================================================================

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 octadecane dimer
  shortname: 01_octadecane_dimer
  geometry: L7:CBH
  reference_value: -11.06
  setup: 
    molecule_a:
      selection: 1-56
    molecule_b:
      selection: 57-112
  group: dispersion
  tags: "dispersion a-a"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 guanine trimer
  shortname: 02_G_GG
  geometry: L7:GGG
  reference_value: -2.40
  setup: 
    molecule_a:
      selection: 1-16
    molecule_b:
      selection: 17-48
  group: dispersion
  tags: "dispersion p-p"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 GCGC base pair stack
  shortname: 03_GC_GC
  geometry: L7:GCGC
  reference_value: -14.37
  setup: 
    molecule_a:
      selection: 1-29
    molecule_b:
      selection: 30-58
  group: dispersion
  tags: "dispersion p-p"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 circumcoronene ... adenine
  shortname: 04_circumcoronene_A
  geometry: L7:C3A
  reference_value: -18.19
  setup: 
    molecule_a:
      selection: 1-15
    molecule_b:
      selection: 16-87
  group: dispersion
  tags: "dispersion p-p"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 circumcoronene ... GC
  shortname: 05_circumcoronene_GC
  geometry: L7:C3GC
  reference_value: -31.25
  setup: 
    molecule_a:
      selection: 1-29
    molecule_b:
      selection: 30-101
  group: dispersion
  tags: "dispersion p-p"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 coronene dimer
  shortname: 06_coronene_dimer
  geometry: L7:C2C2PD
  reference_value: -24.36
  setup: 
    molecule_a:
      selection: 1-36
    molecule_b:
      selection: 37-72
  group: dispersion
  tags: "dispersion p-p"

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 phenylalanine trimer
  shortname: 07_phenylalanine_x3
  geometry: L7:PHE
  reference_value: -25.76
  setup: 
    molecule_a:
      selection: 1-29
    molecule_b:
      selection: 30-87
  group: mixed
  tags: "dispersion p-p H-bond"

#===============================================================================
# Alternative data
#===============================================================================

alternative_reference:
  # DLPNO-CCSD(T) from supplementary of http://dx.doi.org/10.1063/1.4929335
  # BEWARE! these data are here just for testing, probably less accurate than the
  #         original reference
  "DLPNO-CCSD(T)": [-9.8, -1.6, -11.20, -15.8, -26.70, -19.6, -23.60]
  # MP2/CBS from the originl paper
  "MP2/CBS": [ -11.92, -4.36, -18.21, -27.54, -46.02, -38.98, -26.36 ]
  # MP2C/CBS from begdb.com
  "MP2C/CBS": [ -11.29, -2.22, -12.89, -16.89, -28.71, -20.88, -24.82 ]
  # Fixed benchmark
  "fixed": [ -11.06, -2.40, -14.37, -18.19, -31.25, -22.05, -25.76 ]

  # References collected from https://pubs.acs.org/doi/10.1021/acs.jpca.2c01421
  # New data (https://pubs.acs.org/doi/10.1021/acs.jpca.2c01421)
  "DLPNO-CCSD(T0)": [ -11.00, -2.08, -13.54, -17.49, -29.24, -20.93, -25.46 ]
  # Taken from Tkatchenko https://dx.doi.org/10.1038/s41467-021-24119-3
  "LNO-CCSD(T)": [ -11.0,  -2.1,  -13.6,  -16.5,  -28.7,  -20.6,  -25.4 ]
  # Taken from Tkatchenko https://dx.doi.org/10.1038/s41467-021-24119-3
  "FN-DMC": [ -11.4,  -1.5,  -12.4,  -15.0,  -24.2,  -18.1,  -26.5 ]