LazyMp¶
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class
adcc.
LazyMp
(hf, caching_policy=<adcc.caching_policy.DefaultCachingPolicy object>)¶ Bases:
libadcc.LazyMp
Attributes Summary
mp2_density
mp2_diffdm
Return the MP2 differensce density in the MO basis.
mp2_dipole_moment
Methods Summary
density
([level])Return the MP density in the MO basis with all corrections up to the specified order of perturbation theory
dipole_moment
([level])Return the MP dipole moment at the specified level of perturbation theory.
energy
([level])Obtain the total energy (SCF energy plus all corrections) at a particular level of perturbation theory.
to_qcvars
([properties, recurse, maxlevel])Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.
Attributes Documentation
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mp2_density
¶
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mp2_diffdm
¶ Return the MP2 differensce density in the MO basis.
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mp2_dipole_moment
¶
Methods Documentation
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density
(level=2)¶ Return the MP density in the MO basis with all corrections up to the specified order of perturbation theory
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dipole_moment
(level=2)¶ Return the MP dipole moment at the specified level of perturbation theory.
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energy
(level=2)¶ Obtain the total energy (SCF energy plus all corrections) at a particular level of perturbation theory.
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to_qcvars
(properties=False, recurse=False, maxlevel=2)¶ Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.
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