# This file was automatically generated, do NOT modify manually!

tabs = ["Basic", "SCF", "Basis", "Electric Properties"]

["Title"]
label = "Title"
type = "string"
default = ""
toolTip = "Title of the input file (not recognized by ORCA)"
tab = "Basic"

["Filename Base"]
label = "Filename Base"
type = "string"
default = "job"
tab = "Basic"

["Processor Cores"]
label = "Number of Processes"
type = "integer"
default = 1
minimum = 1
tab = "Basic"

["Memory"]
label = "Memory"
type = "integer"
default = 4
minimum = 1
toolTip = "Total available memory (divided by nprocs to get memory per core)"
tab = "Basic"

["Calculation Type"]
label = "Calculation Type"
type = "stringList"
default = 2
values = [
    "SP",
    "EnGrad",
    "Opt",
    "OptTS",
    "Freq",
    "NumFreq",
]
toolTip = "Type of calculation to run"
tab = "Basic"

["Theory"]
label = "Theory"
type = "stringList"
default = 0
values = [
    "r2SCAN-3c",
    "PBEh-3c",
    "B97-3c",
    "wB97X-3c",
    "LDA",
    "PBE",
    "B97M-V",
    "B97M-D4",
    "r2SCAN",
    "PBE0",
    "r2SCAN0",
    "wB97X-D4",
    "wB97X-V",
    "wB97M-D4",
    "wB97M-V",
    "Pr2SCAN69",
    "B2GP-PLYP",
    "HF",
    "RI-MP2",
    "DLPNO-MP2",
    "SCS-DLPNO-MP2",
    "RI-CCSD(T)",
    "DLPNO-CCSD(T)",
    "DLPNO-CCSD(T1)",
]
tab = "Basic"

["Basis"]
label = "Basis"
type = "stringList"
default = 1
values = [
    "def2-SVP",
    "def2-TZVP",
    "def2-QZVP",
    "def2-TZVPP",
    "def2-QZVPP",
    "def2-SVPD",
    "def2-TZVPPD",
    "def2-QZVPPD",
    "cc-pVDZ",
    "cc-pVTZ",
    "cc-pVQZ",
    "aug-cc-pVDZ",
    "aug-cc-pVTZ",
    "aug-cc-pVQZ",
    "pc-1",
    "pc-2",
    "pc-3",
    "aug-pc-1",
    "aug-pc-2",
    "aug-pc-3",
]
tab = "Basic"

["Charge"]
label = "Charge"
type = "integer"
default = 0
minimum = -9
maximum = 9
tab = "Basic"

["Multiplicity"]
label = "Multiplicity"
type = "integer"
default = 1
minimum = 1
toolTip = "Calculated as 2S+1 where S is the number of unpaired electrons"
tab = "Basic"

["Solvent"]
label = "Solvent"
type = "stringList"
default = 0
values = [
    "",
    "water",
    "acetonitrile",
    "acetone",
    "ethanol",
    "methanol",
    "carbon tetrachloride",
    "dichloromethane",
    "chloroform",
    "dimethylsulfoxide",
    "n,n-dimethylformamide",
    "n-hexane",
    "toluene",
    "pyridine",
    "tetrahydrofuran",
]
tab = "Basic"

["Solvation Model"]
label = "Solvation Model"
type = "stringList"
default = 0
values = [
    "CPCM",
    "SMD",
    "COSMO_RS",
    "ALPB",
    "ddCOSMO",
    "CPCMX",
]
tab = "Basic"

["basic_disp_corr"]
label = "Dispersion Correction"
type = "stringList"
default = 0
values = [
    "",
    "D3BJ",
    "D3ZERO",
    "D4",
    "NL",
    "SCNL",
]
tab = "Basic"

["basic_print_mos"]
label = "Print Molecular Orbitals"
type = "boolean"
default = true
tab = "Basic"

["basic_print_level"]
label = "Print Level"
type = "stringList"
default = 2
values = [
    "MiniPrint",
    "SmallPrint",
    "NormalPrint",
    "LargePrint",
]
tab = "Basic"

["basic_constrain"]
label = "Use Constraints"
type = "boolean"
default = false
tab = "Basic"

["basic_simple_keywords"]
label = "Additional Simple Keywords"
type = "string"
default = ""
toolTip = "Comma- or whitespace-separated list of simple input keywords."
tab = "Basic"

[Basis_pople]
label = "Pople Basis Set"
type = "stringList"
default = 0
values = [
    "",
    "STO-3G",
    "3-21G",
    "3-21GSP",
    "4-22GSP",
    "6-31G",
    "6-31G(d)",
    "6-31G(d,p)",
    "6-31G(2d)",
    "6-31G(2d,p)",
    "6-31G(2d,2p)",
    "6-31G(2df)",
    "6-31G(2df,2p)",
    "6-31G(2df,2pd)",
    "6-31+G(d)",
    "6-31+G(d,p)",
    "6-31+G(2d)",
    "6-31+G(2d,p)",
    "6-31+G(2d,2p)",
    "6-31+G(2df)",
    "6-31+G(2df,2p)",
    "6-31+G(2df,2pd)",
    "6-31++G(d,p)",
    "6-31++G(2d,p)",
    "6-31++G(2d,2p)",
    "6-31++G(2df,2p)",
    "6-31++G(2df,2pd)",
    "6-311G",
    "6-311G(d)",
    "6-311G(d,p)",
    "6-311G(2d)",
    "6-311G(2d,p)",
    "6-311G(2d,2p)",
    "6-311G(2df)",
    "6-311G(2df,2p)",
    "6-311G(2df,2pd)",
    "6-311G(3df)",
    "6-311G(3df,3pd)",
    "6-311+G(d)",
    "6-311+G(d,p)",
    "6-311+G(2d)",
    "6-311+G(2d,p)",
    "6-311+G(2d,2p)",
    "6-311+G(2df)",
    "6-311+G(2df,2p)",
    "6-311+G(2df,2pd)",
    "6-311+G(3df)",
    "6-311+G(3df,2p)",
    "6-311+G(3df,3pd)",
    "6-311++G(d,p)",
    "6-311++G(2d,p)",
    "6-311++G(2d,2p)",
    "6-311++G(2df,2p)",
    "6-311++G(2df,2pd)",
    "6-311++G(3df,3pd)",
    "m6-31G",
    "m6-31G*",
]
toolTip = "Pople-style split-valence basis sets."
tab = "Basis"

[Basis_def2]
label = "def2 Basis Set"
type = "stringList"
default = 0
values = [
    "",
    "def2-SVP",
    "def2-SV(P)",
    "def2-TZVP",
    "def2-TZVP(-f)",
    "def2-TZVPP",
    "def2-QZVP",
    "def2-QZVPP",
    "def2-SVPD",
    "def2-TZVPD",
    "def2-TZVPPD",
    "def2-QZVPD",
    "def2-QZVPPD",
    "ma-def2-SVP",
    "ma-def2-SV(P)",
    "ma-def2-mSVP",
    "ma-def2-TZVP",
    "ma-def2-TZVP(-f)",
    "ma-def2-TZVPP",
    "ma-def2-QZVPP",
]
toolTip = "Karlsruhe def2-n(Z)VP basis sets."
tab = "Basis"

[Basis_cc]
label = "cc-pVnZ Basis Set"
type = "stringList"
default = 0
values = [
    "",
    "cc-pVDZ",
    "cc-pVTZ",
    "cc-pVQZ",
    "cc-pV5Z",
    "cc-pV6Z",
    "aug-cc-pVDZ",
    "aug-cc-pVTZ",
    "aug-cc-pVQZ",
    "aug-cc-pV5Z",
    "aug-cc-pV6Z",
    "cc-pVD(+d)Z",
    "cc-pVT(+d)Z",
    "cc-pVQ(+d)Z",
    "cc-pV5(+d)Z",
    "aug-cc-pVD(+d)Z",
    "aug-cc-pVT(+d)Z",
    "aug-cc-pVQ(+d)Z",
    "aug-cc-pV5(+d)Z",
    "aug-cc-pV6(+d)Z",
    "apr-cc-pV(Q+d)Z",
    "may-cc-pV(T+d)Z",
    "may-cc-pV(Q+d)Z",
    "jun-cc-pV(D+d)Z",
    "jun-cc-pV(T+d)Z",
    "jun-cc-pV(Q+d)Z",
    "jul-cc-pV(D+d)Z",
    "jul-cc-pV(T+d)Z",
    "jul-cc-pV(Q+d)Z",
    "maug-cc-pV(D+d)Z",
    "maug-cc-pV(T+d)Z",
    "maug-cc-pV(Q+d)Z",
    "cc-pCVDZ",
    "cc-pCVTZ",
    "cc-pCVQZ",
    "cc-pCV5Z",
    "cc-pCV6Z",
    "aug-cc-pCVDZ",
    "aug-cc-pCVTZ",
    "aug-cc-pCVQZ",
    "aug-cc-pCV5Z",
    "aug-cc-pCV6Z",
    "cc-pwCVDZ",
    "cc-pwCVTZ",
    "cc-pwCVQZ",
    "cc-pwCV5Z",
    "aug-cc-pwCVDZ",
    "aug-cc-pwCVTZ",
    "aug-cc-pwCVQZ",
    "aug-cc-pwCV5Z",
]
toolTip = "Correlation Consistent basis sets."
tab = "Basis"

[Basis_jensen]
label = "pc-n Basis Set"
type = "stringList"
default = 0
values = [
    "",
    "pc-0",
    "pc-1",
    "pc-2",
    "pc-3",
    "pc-4",
    "aug-pc-0",
    "aug-pc-1",
    "aug-pc-2",
    "aug-pc-3",
    "aug-pc-4",
    "pcseg-0",
    "pcseg-1",
    "pcseg-2",
    "pcseg-3",
    "pcseg-4",
    "aug-pcseg-0",
    "aug-pcseg-1",
    "aug-pcseg-2",
    "aug-pcseg-3",
    "aug-pcseg-4",
    "pcSseg-0",
    "pcSseg-1",
    "pcSseg-2",
    "pcSseg-3",
    "pcSseg-4",
    "aug-pcSseg-0",
    "aug-pcSseg-1",
    "aug-pcSseg-2",
    "aug-pcSseg-3",
    "aug-pcSseg-4",
    "pcJ-0",
    "pcJ-1",
    "pcJ-2",
    "pcJ-3",
    "pcJ-4",
    "aug-pcJ-0",
    "aug-pcJ-1",
    "aug-pcJ-2",
    "aug-pcJ-3",
    "aug-pcJ-4",
    "pcH-1",
    "pcH-2",
    "pcH-3",
    "pcH-4",
    "aug-pcH-1",
    "aug-pcH-2",
    "aug-pcH-3",
    "aug-pcH-4",
    "pcX-1",
    "pcX-2",
    "pcX-3",
    "pcX-4",
    "aug-pcX-1",
    "aug-pcX-2",
    "aug-pcX-3",
    "aug-pcX-4",
]
toolTip = "Jensen's Polarization-Consistent basis sets."
tab = "Basis"

[Basis_relativistic]
label = "Relativistic Basis Set"
type = "stringList"
default = 0
values = [
    "",
    "DKH-SV(P)",
    "DKH-SVP",
    "DKH-TZV(P)",
    "DKH-TZVP",
    "DKH-TZVPP",
    "DKH-QZVP",
    "DKH-QZVPP",
    "ZORA-SV(P)",
    "ZORA-SVP",
    "ZORA-TZV(P)",
    "ZORA-TZVP",
    "ZORA-TZVPP",
    "ZORA-QZVP",
    "ZORA-QZVPP",
    "DKH-def2-SVP",
    "DKH-def2-SV(P)",
    "DKH-def2-TZVP",
    "DKH-def2-TZVP(-f)",
    "DKH-def2-TZVPP",
    "DKH-def2-QZVPP",
    "ZORA-def2-SVP",
    "ZORA-def2-SV(P)",
    "ZORA-def2-TZVP",
    "ZORA-def2-TZVP(-f)",
    "ZORA-def2-TZVPP",
    "ZORA-def2-QZVPP",
    "ma-DKH-def2-SVP",
    "ma-DKH-def2-SV(P)",
    "ma-DKH-def2-TZVP",
    "ma-DKH-def2-TZVP(-f)",
    "ma-DKH-def2-TZVPP",
    "ma-DKH-def2-QZVPP",
    "ma-ZORA-def2-SVP",
    "ma-ZORA-def2-SV(P)",
    "ma-ZORA-def2-TZVP",
    "ma-ZORA-def2-TZVP(-f)",
    "ma-ZORA-def2-TZVPP",
    "ma-ZORA-def2-QZVPP",
    "SARC-DKH-SVP",
    "SARC-DKH-TZVP",
    "SARC-DKH-TZVPP",
    "SARC-ZORA-SVP",
    "SARC-ZORA-TZVP",
    "SARC-ZORA-TZVPP",
    "SARC2-DKH-QZV",
    "SARC2-DKH-QZVP",
    "SARC2-ZORA-QZV",
    "SARC2-ZORA-QZVP",
    "x2c-SV(P)all",
    "x2c-SVPall",
    "x2c-TZVPall",
    "x2c-TZVPPall",
    "x2c-QZVPall",
    "x2c-QZVPPall",
    "x2c-SV(P)all-s",
    "x2c-SVPall-s",
    "x2c-TZVPall-s",
    "x2c-TZVPPall-s",
    "x2c-QZVPall-s",
    "x2c-QZVPPall-s",
    "cc-pVDZ-DK",
    "cc-pVTZ-DK",
    "cc-pVQZ-DK",
    "cc-pV5Z-DK",
    "cc-pVDZ-DK3",
    "cc-pVTZ-DK3",
    "cc-pVQZ-DK3",
    "aug-cc-pVDZ-DK",
    "aug-cc-pVTZ-DK",
    "aug-cc-pVQZ-DK",
    "aug-cc-pV5Z-DK",
    "cc-pwCVDZ-DK",
    "cc-pwCVTZ-DK",
    "cc-pwCVQZ-DK",
    "cc-pwCV5Z-DK",
    "cc-pwCVDZ-DK3",
    "cc-pwCVTZ-DK3",
    "cc-pwCVQZ-DK3",
    "aug-cc-pwCVDZ-DK",
    "aug-cc-pwCVTZ-DK",
    "aug-cc-pwCVQZ-DK",
    "aug-cc-pwCV5Z-DK",
    "ANO-RCC-Full",
    "ANO-RCC-DZP",
    "ANO-RCC-TZP",
    "ANO-RCC-QZP",
]
toolTip = "Relativistic SARC/ZORA/DKH/x2c basis sets."
tab = "Basis"

[SCF_CONVERGENCE]
label = "Convergence Tolerance"
type = "stringList"
default = 2
values = [
    "Sloppy",
    "Loose",
    "Medium",
    "Strong",
    "Tight",
    "VeryTight",
    "Extreme",
]
toolTip = "Set the SCF convergence tolerances."
tab = "SCF"

[SCF_TOL_E]
label = "Energy Tolerance"
type = "string"
default = 1e-08
toolTip = "Set the SCF energy convergence criteria."
tab = "SCF"

[SCF_TOL_RMSP]
label = "RMS Density Tolerance"
type = "string"
default = 5e-09
toolTip = "Set the SCF RMS density change convergence criteria."
tab = "SCF"

[SCF_TOL_MAXP]
label = "Max Density Tolerance"
type = "string"
default = 1e-07
toolTip = "Set the SCF maximum density change convergence criteria."
tab = "SCF"

[SCF_TOL_ERR]
label = "DIIS Error Tolerance"
type = "string"
default = 5e-07
toolTip = "Set the SCF DIIS Error convergence criteria."
tab = "SCF"

[SCF_TOL_G]
label = "Orbital Gradient Tolerance"
type = "string"
default = 1e-05
toolTip = "Set the SCF orbital gradient convergence criteria."
tab = "SCF"

[SCF_TOL_X]
label = "Orbital Rotation Angle Tolerance"
type = "string"
default = 1e-05
toolTip = "Set the SCF orbital rotation angle convergence criteria."
tab = "SCF"

[SCF_THRESH]
label = "Integral Prescreening Threshold"
type = "string"
default = 2.5e-11
toolTip = "Set the SCF integral prescreening threshold."
tab = "SCF"

[SCF_TCUT]
label = "Primitive Integral Prescreening Cutoff"
type = "string"
default = 2.5e-12
toolTip = "Set the SCF primitive integral prescreening threshold."
tab = "SCF"

[SCF_CONVCHECKMODE]
label = "Convergence Check Mode"
type = "integer"
default = 2
minimum = 0
maximum = 2
toolTip = "Set the SCF convergence check mode."
tab = "SCF"

[SCF_CONVFORCED]
label = "Require Convergence"
type = "integer"
default = 1
minimum = 0
maximum = 1
toolTip = "Toggle whether or not convergence is mandatory for the next calculation step."
tab = "SCF"

[SCF_GUESS]
label = "Initial Guess"
type = "stringList"
default = 2
values = [
    "HCore",
    "Hueckel",
    "PAtom",
    "PModel",
    "MORead",
]
toolTip = "Pick initial guess for SCF orbitals"
tab = "SCF"

[SCF_MOINP]
label = "MOInp GBW File"
type = "string"
toolTip = "GBW file used for MORead"
tab = "SCF"

[SCF_GUESSMODE]
label = "Guess Mode"
type = "stringList"
default = 0
values = [
    "FMatrix",
    "CMatrix",
]
toolTip = "Mode for projecting initial guess orbitals onto the basis set (not for Guess=HCore)"
tab = "SCF"

[SCF_AUTOSTART]
label = "AutoStart"
type = "boolean"
default = true
toolTip = "Try to use orbitals from existing GBW file of the same name (if it exists)."
tab = "SCF"

[Basis_AUXJ]
label = "AuxJ"
type = "stringList"
default = 0
values = [
    "",
    "def2/J",
    "def2-mTZVP/J",
    "def2-mTZVPP/J",
    "x2c/J",
    "SARC/J",
]
toolTip = "Specify a Coulomb-fitting auxiliary basis set."
tab = "Basis"

[Basis_AUXJK]
label = "AuxJK"
type = "stringList"
default = 0
values = [
    "",
    "def2/JK",
    "def2/JKsmall",
    "cc-pVTZ/JK",
    "cc-pVQZ/JK",
    "cc-pV5Z/JK",
    "aug-cc-pVTZ/JK",
    "aug-cc-pVQZ/JK",
    "aug-cc-pV5Z/JK",
    "SARC2-DKH-QZV/JK",
    "SARC2-DKH-QZVP/JK",
    "SARC2-ZORA-QZV/JK",
    "SARC2-ZORA-QZVP/JK",
]
toolTip = "Specify a Coulomb- and Exchange-fitting auxiliary basis set."
tab = "Basis"

[Basis_AUXC]
label = "AuxC"
type = "stringList"
default = 0
values = [
    "",
    "def2-SVP/C",
    "def2-TZVP/C",
    "def2-TZVPP/C",
    "def2-QZVPP/C",
    "def2-SVPD/C",
    "def2-TZVPD/C",
    "def2-TZVPPD/C",
    "def2-QZVPPD/C",
    "cc-pVDZ/C",
    "cc-pVTZ/C",
    "cc-pVQZ/C",
    "cc-pV5Z/C",
    "cc-pV6Z/C",
    "aug-cc-pVDZ/C",
    "aug-cc-pVTZ/C",
    "aug-cc-pVQZ/C",
    "aug-cc-pV5Z/C",
    "aug-cc-pV6Z/C",
    "cc-pwCVDZ/C",
    "cc-pwCVTZ/C",
    "cc-pwCVQZ/C",
    "cc-pwCV5Z/C",
    "aug-cc-pwCVDZ/C",
    "aug-cc-pwCVTZ/C",
    "aug-cc-pwCVQZ/C",
    "aug-cc-pwCV5Z/C",
]
toolTip = "Specify a Post-HF auxiliary basis set."
tab = "Basis"

[Basis_CABS]
label = "CABS (F12 only)"
type = "string"
toolTip = "Specify a Complementary Auxiliary Basis Set (CABS) for F12 calculations."
tab = "Basis"

[Basis_ECP]
label = "ECP"
type = "stringList"
default = 0
values = [
    "",
    "def2-ECP",
    "SK-MCDHF-RSC",
    "HayWadt",
    "dhf-ECP",
    "vDZP-ECP",
    "CRENBL-ECP",
]
toolTip = "Specify an Effective Core Potential (ECP)."
tab = "Basis"

[Basis_GHOSTECP]
label = "Allow Ghost ECPs"
type = "boolean"
default = false
toolTip = "Specify whether or not to use ECPs for Ghost atoms."
tab = "Basis"

[Basis_AUTOAUXSIZE]
label = "AutoAux Size"
type = "integer"
default = 1
minimum = 0
maximum = 3
toolTip = "Control size of AutoAux basis sets. Larger value means larger basis."
tab = "Basis"

[ElProp_DIPOLE]
label = "Dipole"
type = "boolean"
default = true
toolTip = "Calculate dipole moment."
tab = "Electric Properties"

[ElProp_QUADRUPOLE]
label = "Quadrupole"
type = "boolean"
default = false
toolTip = "Calculate quadrupole moment."
tab = "Electric Properties"

[ElProp_POLAR]
label = "Polar"
type = "boolean"
default = false
toolTip = "Calculate dipole-dipole polarizability."
tab = "Electric Properties"

[ElProp_HYPERPOL]
label = "Dip-Dip-Dip Hyperpolarizability"
type = "boolean"
default = false
toolTip = "Calculate Dipole-Dipole Polarizability."
tab = "Electric Properties"

[ElProp_POLARVELOCITY]
label = "Velocity Polarizability"
type = "boolean"
default = false
toolTip = "Calculate polarizability with respect to velocity perturbations."
tab = "Electric Properties"

[ElProp_POLARDIPQUAD]
label = "Dipole-Quadrupole Polarizability"
type = "boolean"
default = false
toolTip = "Calculate dipole-quadrupole polarizability."
tab = "Electric Properties"

[ElProp_POLARQUADQUAD]
label = "Quadrupole-Quadrupole Polarizability"
type = "boolean"
default = false
toolTip = "Calculate quadrupole-quadrupole polarizability."
tab = "Electric Properties"

[ElProp_FREQ_R]
label = "Real Frequency"
type = "float"
default = 0.0
minimum = 0.0
toolTip = "Purely real frequency, leave blank for static calculation."
tab = "Electric Properties"

[ElProp_FREQ_I]
label = "Imaginary Frequency"
type = "float"
default = 0.0
minimum = 0.0
toolTip = "Purely imaginary frequency, leave blank for static calculation."
tab = "Electric Properties"

[ElProp_SOLVER]
label = "CP-SCF Solver"
type = "stringList"
default = 2
values = [
    "CG",
    "DIIS",
    "Pople",
]
toolTip = "CG: Conjugate Gradient, DIIS: Direct Inversion in the Iterative Subspace."
tab = "Electric Properties"

[ElProp_MAXDIIS]
label = "Max DIIS Dimension"
type = "integer"
default = 5
toolTip = "Maximum dimension of DIIS method."
tab = "Electric Properties"

[ElProp_SHIFT]
label = "DIIS Level Shift"
type = "float"
default = 0.2
toolTip = "Level shift used in DIIS solver"
tab = "Electric Properties"

[ElProp_TOL]
label = "CP-SCF Convergence Tolerance"
type = "string"
default = 0.001
toolTip = "Convergence of Coupled-Perturbed SCF Equations (norm of the residual)."
tab = "Electric Properties"

[ElProp_MAXITER]
label = "Maximum Iterations"
type = "integer"
default = 64
toolTip = "Maximum number of iterations in the CP-SCF solver."
tab = "Electric Properties"

[ElProp_PRINTLEVEL]
label = "Print Level"
type = "integer"
default = 2
toolTip = "Control print level for electric property calculation."
tab = "Electric Properties"

[ElProp_ORIGIN]
label = "Origin"
type = "stringList"
default = 3
values = [
    "CenterOfElCharge",
    "CenterOfNucCharge",
    "CenterOfSpinDens",
    "CenterOfMass",
]
toolTip = "Origin to use for electric properties."
tab = "Electric Properties"

