Dispersion

class psi4.core.Dispersion

Bases: pybind11_object

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Methods Summary

a1(self)

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a2(self)

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bibtex(self)

Get the BibTeX key for the literature reference.

build(type[, s6, alpha6, sr6])

Initialize instance capable of computing a dispersion correction of type

citation(self)

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compute_energy(self, arg0)

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compute_gradient(self, arg0)

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compute_hessian(self, arg0)

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d(self)

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description(self)

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name(self)

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print_energy(self, arg0)

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print_gradient(self, arg0)

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print_hessian(self, arg0)

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print_out(self)

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s6(self)

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s8(self)

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set_bibtex(self, arg0)

Set the BibTeX key for the literature reference.

set_citation(self, arg0)

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set_description(self, arg0)

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set_name(self, arg0)

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sr6(self)

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Methods Documentation

a1(self: psi4.core.Dispersion) float

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a2(self: psi4.core.Dispersion) float

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bibtex(self: psi4.core.Dispersion) str

Get the BibTeX key for the literature reference.

static build(type: str, s6: float = 0.0, alpha6: float = 0.0, sr6: float = 0.0) psi4.core.Dispersion

Initialize instance capable of computing a dispersion correction of type

citation(self: psi4.core.Dispersion) str

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compute_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) float

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compute_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) psi4.core.Matrix

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compute_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) psi4.core.Matrix

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d(self: psi4.core.Dispersion) float

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description(self: psi4.core.Dispersion) str

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name(self: psi4.core.Dispersion) str

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print_energy(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) str

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print_gradient(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) str

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print_hessian(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) str

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print_out(self: psi4.core.Dispersion) None

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s6(self: psi4.core.Dispersion) float

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s8(self: psi4.core.Dispersion) float

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set_bibtex(self: psi4.core.Dispersion, arg0: str) None

Set the BibTeX key for the literature reference.

set_citation(self: psi4.core.Dispersion, arg0: str) None

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set_description(self: psi4.core.Dispersion, arg0: str) None

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set_name(self: psi4.core.Dispersion, arg0: str) None

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sr6(self: psi4.core.Dispersion) float

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