def sherrill_gold_standard(func, label, **kwargs):
r"""Function to call the quantum chemical method known as 'Gold Standard'
in the Sherrill group. Uses :py:func:`~driver_cbs.complete_basis_set` to evaluate
the following expression. Two-point extrapolation of the correlation energy
performed according to :py:func:`~driver_cbs.corl_xtpl_helgaker_2`.
.. math:: E_{total}^{\text{Au\_std}} = E_{total,\; \text{SCF}}^{\text{aug-cc-pVQZ}} \; + E_{corl,\; \text{MP2}}^{\text{aug-cc-pV[TQ]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD(T)}}\big\vert_{\text{aug-cc-pVTZ}}
>>> # [1] single-point energy by this composite method
>>> energy('sherrill_gold_standard')
>>> # [2] finite-difference geometry optimization
>>> optimize('sherrill_gold_standard')
>>> # [3] finite-difference geometry optimization, overwriting some pre-defined sherrill_gold_standard options
>>> optimize('sherrill_gold_standard', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
"""
kwargs['scf_basis'] = kwargs.get('scf_basis', 'aug-cc-pVQZ')
kwargs['scf_scheme'] = kwargs.get('scf_scheme', driver_cbs.xtpl_highest_1)
kwargs['corl_wfn'] = kwargs.get('corl_wfn', 'mp2')
kwargs['corl_basis'] = kwargs.get('corl_basis', 'aug-cc-pV[TQ]Z')
kwargs['corl_scheme'] = kwargs.get('corl_scheme', driver_cbs.corl_xtpl_helgaker_2)
kwargs['delta_wfn'] = kwargs.get('delta_wfn', 'ccsd(t)')
kwargs['delta_wfn_lesser'] = kwargs.get('delta_wfn_lesser', 'mp2')
kwargs['delta_basis'] = kwargs.get('delta_basis', 'aug-cc-pVTZ')
kwargs['delta_scheme'] = kwargs.get('delta_scheme', driver_cbs.xtpl_highest_1)
if label == 'custom_function':
label = 'Sherrill Group Gold Standard'
return driver_cbs.cbs(func, label, **kwargs)
def sherrill_gold_standard(func, label, **kwargs):
r"""Function to call the quantum chemical method known as 'Gold Standard'
in the Sherrill group. Uses :py:func:`~psi4.driver.cbs` to evaluate
the following expression. Two-point extrapolation of the correlation energy
performed according to :py:func:`~psi4.driver.driver_cbs.corl_xtpl_helgaker_2`.
.. math:: E_{total}^{\text{Au\_std}} = E_{total,\; \text{SCF}}^{\text{aug-cc-pVQZ}} \; + E_{corl,\; \text{MP2}}^{\text{aug-cc-pV[TQ]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD(T)}}\big\vert_{\text{aug-cc-pVTZ}}
>>> # [1] single-point energy by this composite method
>>> energy('sherrill_gold_standard')
>>> # [2] finite-difference geometry optimization
>>> optimize('sherrill_gold_standard')
>>> # [3] finite-difference geometry optimization, overwriting some pre-defined sherrill_gold_standard options
>>> optimize('sherrill_gold_standard', corl_basis='cc-pV[DT]Z', delta_basis='3-21g')
"""
kwargs['scf_basis'] = kwargs.get('scf_basis', 'aug-cc-pVQZ')
kwargs['scf_scheme'] = kwargs.get('scf_scheme', driver_cbs.xtpl_highest_1)
kwargs['corl_wfn'] = kwargs.get('corl_wfn', 'mp2')
kwargs['corl_basis'] = kwargs.get('corl_basis', 'aug-cc-pV[TQ]Z')
kwargs['corl_scheme'] = kwargs.get('corl_scheme',
driver_cbs.corl_xtpl_helgaker_2)
kwargs['delta_wfn'] = kwargs.get('delta_wfn', 'ccsd(t)')
kwargs['delta_wfn_lesser'] = kwargs.get('delta_wfn_lesser', 'mp2')
kwargs['delta_basis'] = kwargs.get('delta_basis', 'aug-cc-pVTZ')
kwargs['delta_scheme'] = kwargs.get('delta_scheme',
driver_cbs.xtpl_highest_1)
if label == 'custom_function':
label = 'Sherrill Group Gold Standard'
return driver_cbs.cbs(func, label, **kwargs)
def allen_focal_point(func, label, **kwargs):
r"""Function to call Wes Allen-style Focal
Point Analysis. JCP 127 014306. Uses
:py:func:`~driver_cbs.complete_basis_set` to evaluate the following
expression. SCF employs a three-point extrapolation according
to :py:func:`~driver_cbs.scf_xtpl_helgaker_3`. MP2, CCSD, and
CCSD(T) employ two-point extrapolation performed according to
:py:func:`~driver_cbs.corl_xtpl_helgaker_2`. CCSDT and CCSDT(Q)
are plain deltas. This wrapper requires :ref:`Kallay's MRCC code <sec:mrcc>`.
.. math:: E_{total}^{\text{FPA}} = E_{total,\; \text{SCF}}^{\text{cc-pV[Q56]Z}} \; + E_{corl,\; \text{MP2}}^{\text{cc-pV[56]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD}}^{\text{CCSD(T)}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD(T)}}^{\text{CCSDT}}\big\vert_{\text{cc-pVTZ}} \; + \delta_{\text{CCSDT}}^{\text{CCSDT(Q)}}\big\vert_{\text{cc-pVDZ}}
>>> # [1] single-point energy by this composite method
>>> energy('allen_focal_point')
>>> # [2] finite-difference geometry optimization embarrasingly parallel
>>> optimize('allen_focal_point', mode='sow')
"""
# SCF
kwargs['scf_basis'] = kwargs.get('scf_basis', 'cc-pV[Q56]Z')
kwargs['scf_scheme'] = kwargs.get('scf_scheme', driver_cbs.scf_xtpl_helgaker_3)
# delta MP2 - SCF
kwargs['corl_wfn'] = kwargs.get('corl_wfn', 'mp2')
kwargs['corl_basis'] = kwargs.get('corl_basis', 'cc-pV[56]Z')
kwargs['corl_scheme'] = kwargs.get('corl_scheme', driver_cbs.corl_xtpl_helgaker_2)
# delta CCSD - MP2
kwargs['delta_wfn'] = kwargs.get('delta_wfn', 'mrccsd')
kwargs['delta_wfn_lesser'] = kwargs.get('delta_wfn_lesser', 'mp2')
kwargs['delta_basis'] = kwargs.get('delta_basis', 'cc-pV[56]Z')
kwargs['delta_scheme'] = kwargs.get('delta_scheme', driver_cbs.corl_xtpl_helgaker_2)
# delta CCSD(T) - CCSD
kwargs['delta2_wfn'] = kwargs.get('delta2_wfn', 'mrccsd(t)')
kwargs['delta2_wfn_lesser'] = kwargs.get('delta2_wfn_lesser', 'mrccsd')
kwargs['delta2_basis'] = kwargs.get('delta2_basis', 'cc-pV[56]Z')
kwargs['delta2_scheme'] = kwargs.get('delta2_scheme', driver_cbs.corl_xtpl_helgaker_2)
# delta CCSDT - CCSD(T)
kwargs['delta3_wfn'] = kwargs.get('delta3_wfn', 'mrccsdt')
kwargs['delta3_wfn_lesser'] = kwargs.get('delta3_wfn_lesser', 'mrccsd(t)')
kwargs['delta3_basis'] = kwargs.get('delta3_basis', 'cc-pVTZ')
kwargs['delta3_scheme'] = kwargs.get('delta3_scheme', driver_cbs.xtpl_highest_1)
# delta CCSDT(Q) - CCSDT
kwargs['delta4_wfn'] = kwargs.get('delta4_wfn', 'mrccsdt(q)')
kwargs['delta4_wfn_lesser'] = kwargs.get('delta4_wfn_lesser', 'mrccsdt')
kwargs['delta4_basis'] = kwargs.get('delta4_basis', 'cc-pVDZ')
kwargs['delta4_scheme'] = kwargs.get('delta4_scheme', driver_cbs.xtpl_highest_1)
if label == 'custom_function':
label = 'Allen Focal Point'
return driver_cbs.cbs(func, label, **kwargs)
def allen_focal_point(func, label, **kwargs):
r"""Function to call Wes Allen-style Focal
Point Analysis. JCP 127 014306. Uses
:py:func:`~psi4.driver.cbs` to evaluate the following
expression. SCF employs a three-point extrapolation according
to :py:func:`~psi4.driver.driver_cbs.scf_xtpl_helgaker_3`. MP2, CCSD, and
CCSD(T) employ two-point extrapolation performed according to
:py:func:`~psi4.driver.driver_cbs.corl_xtpl_helgaker_2`. CCSDT and CCSDT(Q)
are plain deltas. This wrapper requires :ref:`Kallay's MRCC code <sec:mrcc>`.
.. math:: E_{total}^{\text{FPA}} = E_{total,\; \text{SCF}}^{\text{cc-pV[Q56]Z}} \; + E_{corl,\; \text{MP2}}^{\text{cc-pV[56]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD}}^{\text{CCSD(T)}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD(T)}}^{\text{CCSDT}}\big\vert_{\text{cc-pVTZ}} \; + \delta_{\text{CCSDT}}^{\text{CCSDT(Q)}}\big\vert_{\text{cc-pVDZ}}
>>> # [1] single-point energy by this composite method
>>> energy('allen_focal_point')
>>> # [2] finite-difference geometry optimization embarrasingly parallel
>>> optimize('allen_focal_point', mode='sow')
"""
# SCF
kwargs['scf_basis'] = kwargs.get('scf_basis', 'cc-pV[Q56]Z')
kwargs['scf_scheme'] = kwargs.get('scf_scheme', driver_cbs.scf_xtpl_helgaker_3)
# delta MP2 - SCF
kwargs['corl_wfn'] = kwargs.get('corl_wfn', 'mp2')
kwargs['corl_basis'] = kwargs.get('corl_basis', 'cc-pV[56]Z')
kwargs['corl_scheme'] = kwargs.get('corl_scheme', driver_cbs.corl_xtpl_helgaker_2)
# delta CCSD - MP2
kwargs['delta_wfn'] = kwargs.get('delta_wfn', 'mrccsd')
kwargs['delta_wfn_lesser'] = kwargs.get('delta_wfn_lesser', 'mp2')
kwargs['delta_basis'] = kwargs.get('delta_basis', 'cc-pV[56]Z')
kwargs['delta_scheme'] = kwargs.get('delta_scheme', driver_cbs.corl_xtpl_helgaker_2)
# delta CCSD(T) - CCSD
kwargs['delta2_wfn'] = kwargs.get('delta2_wfn', 'mrccsd(t)')
kwargs['delta2_wfn_lesser'] = kwargs.get('delta2_wfn_lesser', 'mrccsd')
kwargs['delta2_basis'] = kwargs.get('delta2_basis', 'cc-pV[56]Z')
kwargs['delta2_scheme'] = kwargs.get('delta2_scheme', driver_cbs.corl_xtpl_helgaker_2)
# delta CCSDT - CCSD(T)
kwargs['delta3_wfn'] = kwargs.get('delta3_wfn', 'mrccsdt')
kwargs['delta3_wfn_lesser'] = kwargs.get('delta3_wfn_lesser', 'mrccsd(t)')
kwargs['delta3_basis'] = kwargs.get('delta3_basis', 'cc-pVTZ')
kwargs['delta3_scheme'] = kwargs.get('delta3_scheme', driver_cbs.xtpl_highest_1)
# delta CCSDT(Q) - CCSDT
kwargs['delta4_wfn'] = kwargs.get('delta4_wfn', 'mrccsdt(q)')
kwargs['delta4_wfn_lesser'] = kwargs.get('delta4_wfn_lesser', 'mrccsdt')
kwargs['delta4_basis'] = kwargs.get('delta4_basis', 'cc-pVDZ')
kwargs['delta4_scheme'] = kwargs.get('delta4_scheme', driver_cbs.xtpl_highest_1)
if label == 'custom_function':
label = 'Allen Focal Point'
return driver_cbs.cbs(func, label, **kwargs)
def allen_focal_point(func, label, **kwargs):
r"""Function to call Wes Allen-style Focal
Point Analysis. JCP 127 014306. Uses
:py:func:`~psi4.driver.cbs` to evaluate the following
expression. SCF employs a three-point extrapolation according
to :py:func:`~psi4.driver.driver_cbs.scf_xtpl_helgaker_3`. MP2, CCSD, and
CCSD(T) employ two-point extrapolation performed according to
:py:func:`~psi4.driver.driver_cbs.corl_xtpl_helgaker_2`. CCSDT and CCSDT(Q)
are plain deltas. This wrapper requires :ref:`Kallay's MRCC code <sec:mrcc>`.
.. math:: E_{total}^{\text{FPA}} = E_{total,\; \text{SCF}}^{\text{cc-pV[Q56]Z}} \; + E_{corl,\; \text{MP2}}^{\text{cc-pV[56]Z}} \; + \delta_{\text{MP2}}^{\text{CCSD}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD}}^{\text{CCSD(T)}}\big\vert_{\text{cc-pV[56]Z}} \; + \delta_{\text{CCSD(T)}}^{\text{CCSDT}}\big\vert_{\text{cc-pVTZ}} \; + \delta_{\text{CCSDT}}^{\text{CCSDT(Q)}}\big\vert_{\text{cc-pVDZ}}
>>> # [1] single-point energy by this composite method
>>> energy('allen_focal_point')
>>> # [2] single-point energy reducing the Hartree-Fock basis sets size
>>> energy('allen_focal_point', scf_basis='cc-pV[TQ5]Z')
"""
if not psi4.addons("mrcc"):
raise ImportError(
"Install MRCC (executable 'dmrcc') to use the allen_focal_point function."
)
scf = { # HF
'wfn': 'hf',
'basis': kwargs.pop('scf_basis', 'cc-pV[Q56]Z'),
'scheme': kwargs.pop('scf_scheme', 'scf_xtpl_helgaker_3'),
}
corl = { # MP2 - HF
'wfn': kwargs.pop('corl_wfn', 'mp2'),
'basis': kwargs.pop('corl_basis', 'cc-pV[56]Z'),
'scheme': kwargs.pop('corl_scheme', 'corl_xtpl_helgaker_2'),
}
delta = { # CCSD - MP2
'wfn': kwargs.pop('delta_wfn', 'mrccsd'),
'wfn_lesser': kwargs.pop('delta_wfn_lesser', 'mp2'),
'basis': kwargs.pop('delta_basis', 'cc-pV[56]Z'),
'scheme': kwargs.pop('delta_scheme', 'corl_xtpl_helgaker_2'),
}
delta2 = { # CCSD(T) - CCSD
'wfn': kwargs.pop('delta2_wfn', 'mrccsd(t)'),
'wfn_lesser': kwargs.pop('delta2_wfn_lesser', 'mrccsd'),
'basis': kwargs.pop('delta2_basis', 'cc-pV[56]Z'),
'scheme': kwargs.pop('delta2_scheme', 'corl_xtpl_helgaker_2'),
}
delta3 = { # CCSDT - CCSD(T)
'wfn': kwargs.pop('delta3_wfn', 'mrccsdt'),
'wfn_lesser': kwargs.pop('delta3_wfn_lesser', 'mrccsd(t)'),
'basis': kwargs.pop('delta3_basis', 'cc-pVTZ'),
'scheme': kwargs.pop('delta3_scheme', 'xtpl_highest_1'),
}
delta4 = { # CCSDT(Q) - CCSDT
'wfn': kwargs.pop('delta4_wfn', 'mrccsdt(q)'),
'wfn_lesser': kwargs.pop('delta4_wfn_lesser', 'mrccsdt'),
'basis': kwargs.pop('delta4_basis', 'cc-pVDZ'),
'scheme': kwargs.pop('delta4_scheme', 'xtpl_highest_1'),
}
kwargs["cbs_metadata"] = [scf, corl, delta, delta2, delta3, delta4]
return driver_cbs.cbs(func, label, **kwargs)
