QuAcK/PyOptions.template.json

{ 
  "Scan": {
    "Start":0.8,
      "Stop":1.2,
      "Step":0.01
  },
    "Basis":"6-31G",
    "Outputs": {
      "DataOutput": {
        "Enabled":true,
        "Format":"Duck{0}.dat"
      },
      "DuckOutput": {
        "Enabled":true,
        "Multiple":false,
        "Format":"DuckOut.out"
      },
      "FigureOutput":{
        "Enabled":false,
        "Path":"Figure.png"
      }
    },
    "Methods": {
      "RHF":{
        "Enabled": true,
        "Labels": {
          "One-electron energy":false,
          "Kinetic energy":false,
          "Potential energy":false,
          "Two-electron energy":false,
          "Coulomb energy":false,
          "Exchange energy":false,
          "Electronic energy":false,
          "Nuclear repulsion":false,
          "Hartree-Fock energy":true,
          "HF HOMO energy":false,
          "HF LUMO energy":false,
          "HF HOMO-LUMO gap":false
        }
      },
      "One-shot G0W0": {
        "Enabled": true,
        "Labels": {
          "G0W0 HOMO energy":true,
          "G0W0 LUMO energy":true,
          "G0W0 HOMO-LUMO gap":false,
          "G0W0 total energy":false,
          "RPA correlation energy" :false,
          "Z": {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":1
          },
          "Sigma_c (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":2
          },
          "e_QP (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO+1","LUMO+2"],
            "Graph":3
          },
          "e_HF (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":4
          }
        }          
      },
      "Self-consistent evG{0}W{0}": {
        "Enabled":false,
        "Labels": {
          "evGW HOMO energy":false,
          "evGW LUMO energy":false,
          "evGW HOMO-LUMO gap":false,
          "evGW total energy":false,
          "RPA correlation energy" :false,
          "Z": {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":1
          },
          "Sigma_c (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":2
          },
          "e_QP (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":3
          },
          "e_HF (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":4
          } 
        }
      }, 
      "Self-consistent qsG{0}W{0}": {
        "Enabled": false,
        "Labels": {
          "qsGW HOMO energy":false,
          "qsGW LUMO energy":false,
          "qsGW HOMO-LUMO gap":false,
          "qsGW total energy":false,
          "qsGW exchange energy":false,
          "qsGW correlation energy":false,
          "RPA correlation energy":{
            "Enabled":false,
            "Graph":2          
          },
          "Z": {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":4
          },
          "e_QP-e_HF (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":5
          },
          "e_QP (eV)" : {
            "Enabled":true,
            "Index":["HOMO","LUMO","LUMO+1","LUMO+2"],
            "Graph":6
          } 
        }
      }, 
      "MP2": {
        "Enabled": false,
        "Labels": {
          "MP2 correlation energy": {
            "Enabled":true,
            "Graph":4
          },
          "Direct part":false,
          "Exchange part":false,
          "MP2 total energy":true,
          "MP2 energy":false 
        }
      }
    }
}