Commit 422b985b authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

Metainfo for excited states

parent e353342e
......@@ -216,7 +216,7 @@
}, {
"description": "Value of the SCF total energy, either HF or DFT.",
"dtypeStr": "f",
"name": "x_gamess_energy_scf",
"name": "x_gamess_energy_total_scf",
"repeats": true,
"shape": [],
"superNames": [
......@@ -224,6 +224,26 @@
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Value of the MCSCF total energy, normally CASSCF, during the iterations.",
"dtypeStr": "f",
"name": "x_gamess_energy_mcscf_iteration",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mcscf"
],
"units": "J"
}, {
"description": "Value of the MCSCF final energy, normally CASSCF.",
"dtypeStr": "f",
"name": "x_gamess_energy_mcscf",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mcscf"
],
"units": "J"
}, {
"description": "String identifying in an unique way the XC method used for the final wavefunctions.",
"dtypeStr": "C",
......@@ -233,13 +253,368 @@
"section_method"
]
}, {
"description": "String identifying in an unique way the XC method used for the final wavefunctions.",
"description": "String identifying in an unique way the WF method used for the final wavefunctions.",
"dtypeStr": "C",
"name": "x_gamess_method",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "String identifying in an unique way the SCF method used in the calculation.",
"dtypeStr": "C",
"name": "x_gamess_scf_type",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "String identifying in an unique way the SCF method used in the calculation.",
"dtypeStr": "C",
"name": "x_gamess_scf_method",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Section containing electronic structure method.",
"kindStr": "type_section",
"name": "x_gamess_section_elstruc_method",
"superNames": [
"section_method"
]
}, {
"description": "Section containing type of SCF method employed (RHF,UHF,ROHF or GVB).",
"kindStr": "type_section",
"name": "x_gamess_section_scf_hf_method",
"superNames": [
"section_method"
]
}, {
"description": "Type of SCF method employed.",
"dtypeStr": "C",
"name": "x_gaussian_xc",
"name": "x_gamess_scf_hf_method",
"repeats": false,
"shape": [],
"superNames": [
"x_gamess_section_scf_hf_method"
]
}, {
"description": "Name of electronic structure method.",
"dtypeStr": "C",
"name": "x_gamess_electronic_structure_method",
"repeats": false,
"shape": [],
"superNames": [
"x_gamess_section_elstruc_method"
]
}, {
"description": "Level of second-orden Moller-Plesset perturbation theory",
"dtypeStr": "C",
"name": "x_gamess_mplevel",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Type of configuration interaction method employed",
"dtypeStr": "C",
"name": "x_gamess_citype",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Type of coupled cluster method employed",
"dtypeStr": "C",
"name": "x_gamess_cctype",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Type of valence bond method employed",
"dtypeStr": "C",
"name": "x_gamess_vbtype",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Type of time-dependent DFT calculation",
"dtypeStr": "C",
"name": "x_gamess_tddfttype",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Control if the G3MP2 composite method has been defined",
"dtypeStr": "C",
"name": "x_gamess_comp_method",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Name of the pseudopotential employed",
"dtypeStr": "C",
"name": "x_gamess_pptype",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Type of relativistic method employed",
"dtypeStr": "C",
"name": "x_gamess_relatmethod",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Determinant or CSF method for multiconfigurational SCF calculation",
"dtypeStr": "C",
"name": "x_gamess_cistep",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Determinant (MRPT2) or CSF (MC-QDPT) method for second-order perturbation theory calculation",
"dtypeStr": "C",
"name": "x_gamess_mrpt2_method_type",
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "This indicates whether the multiconfigurational SCF calculation is a complete active space SCF calculation or not",
"dtypeStr": "C",
"name": "x_gamess_mcscf_casscf",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Perturbative Moller-Plesset energies.",
"kindStr": "type_section",
"name": "x_gamess_section_moller_plesset",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Coupled cluster energies.",
"kindStr": "type_section",
"name": "x_gamess_section_coupled_cluster",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Configuration interaction energies.",
"kindStr": "type_section",
"name": "x_gamess_section_ci",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Multiconfigurational SCF energies.",
"kindStr": "type_section",
"name": "x_gamess_section_mcscf",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Multiference multiconfigurational energies at second order of perturbation theory.",
"kindStr": "type_section",
"name": "x_gamess_section_mrpt2",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Value of the MCSCF total energies for the ground state and possibly for excited states.",
"dtypeStr": "f",
"name": "x_gamess_mcscf_energy",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mcscf"
],
"units": "J"
}, {
"description": "Number of MCSCF inactive orbitals in the calculation.",
"dtypeStr": "i",
"name": "x_gamess_mcscf_inactive_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mcscf"
]
}, {
"description": "Number of MCSCF active orbitals in the calculation.",
"dtypeStr": "i",
"name": "x_gamess_mcscf_active_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mcscf"
]
}, {
"description": "Number of MCSCF active electrons in the calculation.",
"dtypeStr": "i",
"name": "x_gamess_mcscf_active_electrons",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mcscf"
]
}, {
"description": "Number of frozen core orbitals in MRPT2 calculation.",
"dtypeStr": "i",
"name": "x_gamess_mrpt2_frozen_core_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "Number of doubly occupied orbitals in MRPT2 calculation.",
"dtypeStr": "i",
"name": "x_gamess_mrpt2_doubly_occupied_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "Number of active orbitals in MRPT2 calculation.",
"dtypeStr": "i",
"name": "x_gamess_mrpt2_active_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "Number of external orbitals in MRPT2 calculation.",
"dtypeStr": "i",
"name": "x_gamess_mrpt2_external_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "Number of frozen virtual orbitals in MRPT2 calculation.",
"dtypeStr": "i",
"name": "x_gamess_mrpt2_frozen_virtual_orbitals",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "Number of active electrons in MRPT2 calculation.",
"dtypeStr": "i",
"name": "x_gamess_mrpt2_active_electrons",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_mrpt2"
]
}, {
"description": "Time-dependent DFT and configuration interaction singles results.",
"kindStr": "type_section",
"name": "x_gamess_section_excited_states",
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Time-dependent DFT excitation energies and oscillator strengths.",
"kindStr": "type_section",
"name": "x_gamess_section_tddft",
"superNames": [
"x_gamess_section_excited_states"
]
}, {
"description": "Value of the excitation energies for time-dependent DFT excited states.",
"dtypeStr": "f",
"name": "x_gamess_tddft_excitation_energy",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_tddft"
],
"units": "J"
}, {
"description": "Value of the oscillator strengths for time-dependent DFT excited states.",
"dtypeStr": "f",
"name": "x_gamess_tddft_oscillator_strength",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_tddft"
]
}, {
"description": "Configuration interaction singles excitation energies and oscillator strengths.",
"kindStr": "type_section",
"name": "x_gamess_section_cis",
"superNames": [
"x_gamess_section_excited_states"
]
}, {
"description": "Value of the excitation energies for configuration interaction singles excited states.",
"dtypeStr": "f",
"name": "x_gamess_cis_excitation_energy",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_cis"
],
"units": "J"
}, {
"description": "Value of the oscillator strengths for configuration interaction singles excited states.",
"dtypeStr": "f",
"name": "x_gamess_cis_oscillator_strength",
"repeats": true,
"shape": [],
"superNames": [
"x_gamess_section_cis"
]
}, {
"description": "Specifies whether a geometry optimization is converged.",
"kindStr": "type_section",
"name": "x_gamess_section_geometry_optimization_info",
"superNames": [
"section_run"
]
}, {
"description": "Specifies whether a geometry optimization is converged.",
"dtypeStr": "C",
"name": "x_gamess_geometry_optimization_converged",
"repeats": false,
"shape": [],
"superNames": [
"x_gamess_section_geometry_optimization_info"
]
}, {
"description": "values of eigenenergies for alpha MOs",
"dtypeStr": "C",
"name": "x_gamess_alpha_eigenvalues_values",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}, {
"description": "values of eigenenergies for occupied beta MOs",
"dtypeStr": "C",
"name": "x_gamess_beta_eigenvalues_values",
"repeats": true,
"shape": [],
"superNames": [
"section_eigenvalues"
]
}
]
}
}
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment