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cc_properties.py
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cc_properties.py
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"""
The complete list of Coupled-Cluster properties.
"""
cc_properties = {}
cc_properties["ccsd_same_spin_correlation_energy"] = {
"type":
"number",
"description":
"The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling."
}
cc_properties["ccsd_opposite_spin_correlation_energy"] = {
"type":
"number",
"description":
"The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling."
}
cc_properties["ccsd_singles_energy"] = {
"type": "number",
"description": "The singles portion of the CCSD correlation energy. Zero except in ROHF."
}
cc_properties["ccsd_doubles_energy"] = {
"type":
"number",
"description":
"The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations."
}
cc_properties['ccsd_correlation_energy'] = {
"type":
"number",
"description":
"The CCSD correlation energy."
}
cc_properties['ccsd_total_energy'] = {
"type":
"number",
"description":
"The total CCSD energy (CCSD correlation energy + HF energy)."
}
cc_properties['ccsd_prt_pr_correlation_energy'] = {
"type":
"number",
"description":
"The CCSD(T) correlation energy."
}
cc_properties['ccsd_prt_pr_total_energy'] = {
"type":
"number",
"description":
"The total CCSD(T) energy (CCSD(T) correlation energy + HF energy)."
}
cc_properties['ccsdt_correlation_energy'] = {
"type":
"number",
"description":
"The CCSDT correlation energy."
}
cc_properties['ccsdt_total_energy'] = {
"type":
"number",
"description":
"The total CCSDT energy (CCSDT correlation energy + HF energy)."
}
cc_properties['ccsdtq_correlation_energy'] = {
"type":
"number",
"description":
"The CCSDTQ correlation energy."
}
cc_properties['ccsdtq_total_energy'] = {
"type":
"number",
"description":
"The total CCSDTQ energy (CCSDTQ correlation energy + HF energy)."
}
cc_properties["ccsd_dipole_moment"] = {
"type": "array",
"description": "The CCSD X, Y, and Z dipole components.",
"items": {
"type": "number"
}
}
cc_properties["ccsd_prt_pr_dipole_moment"] = {
"type": "array",
"description": "The CCSD(T) X, Y, and Z dipole components.",
"items": {
"type": "number"
}
}
cc_properties["ccsdt_dipole_moment"] = {
"type": "array",
"description": "The CCSDT X, Y, and Z dipole components.",
"items": {
"type": "number"
}
}
cc_properties["ccsdtq_dipole_moment"] = {
"type": "array",
"description": "The CCSDTQ X, Y, and Z dipole components.",
"items": {
"type": "number"
}
}
cc_properties["ccsd_iterations"] = {
"type": "number",
"multipleOf": 1.0,
"description": "The number of CCSD iterations taken before convergence."
}
cc_properties["ccsdt_iterations"] = {
"type": "number",
"multipleOf": 1.0,
"description": "The number of CCSDT iterations taken before convergence."
}
cc_properties["ccsdtq_iterations"] = {
"type": "number",
"multipleOf": 1.0,
"description": "The number of CCSDTQ iterations taken before convergence."
}