packaging-extrapolation 0.1.9

Extrapolation methods for complete basis sets

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packaging-extrapolation Manual

About

• This package contains partial extrapolation methods in quantum chemistry.
• This package is written using the extrapolation method proposed in the literature. Extrapolation to the CBS limit can be done by entering two successive energies.

Quickly Use

• Please use the pip command to install: pip install packaging_extrapolation or python3 -m pip install packaging_extrapolation
• Please make sure the package is the latest: pip install --upgrade packaging_extrapolation
• After installation, test the example in src/packaging_extrapolation/examples/examples_energy.py to see if you get results.
  • Extrapolation Method Calls: python examples_energy.py -m "Klopper_1986" -xe -76.0411795 -ye -76.0603284 -low 2 -high 3 -a 4.25
  • -m: extrapolation method name.
  • -xe: energy for E(X).
  • -ye: energy for E(Y).
  • -low: cardinal number for X.
  • -high: cardinal number for Y.
  • -a: extrapolation parameter alpha.

Ten Extrapolation Schemes

Method	Two-point From	Name	Reference
Klopper-1986	$E_{CBS}=\frac{E(Y)e^{-α\sqrt{X}}-E(X)e^{-α\sqrt{Y}}}{e^{-α\sqrt{X}}-e^{-α\sqrt{Y}}}$	Klopper_1986	https://doi.org/10.1016/0166-1280(86)80068-9
Feller-1992	$E_{CBS}=\frac{E(Y)e^{-αX}-E(X)e^{-αY}}{e^{-αX}-e^{-αY}}$	Feller_1992	https://doi.org/10.1063/1.462652
Truhlar-1998 (Hartree-Fock)	$E_{CBS}=\frac{E(Y)X^{-\alpha}-E(X)Y^{-\alpha}}{X^{-\alpha}-Y^{-\alpha}}$	Truhlar_1998	https://doi.org/10.1016/S0009-2614(98)00866-5
Jensen-2001	$E_{CBS}=\frac{E(Y)(X+1)e^{-α\sqrt{X}}-E(X)(Y+1))e^{-α\sqrt{Y}}}{(X+1)e^{-α\sqrt{X}}-(Y+1)e^{-α\sqrt{Y}}}$	Jensen_2001	https://doi.org/10.1063/1.1413524
Schwenke-2005	$E_{CBS}=[E(Y)-E(X)]\alpha+E(X)$	Schwenke_2005	https://doi.org/10.1063/1.1824880
Martin-1996	$E_{CBS}=\frac{E(Y)(X+1/2)^{-\beta}-E(X)(Y+1/2)^{-\beta}}{(X+1/2)^{-\beta}-(Y+1/2)^{-\beta}}$	Martin_1996	https://doi.org/10.1016/0009-2614(96)00898-6
Truhlar-1998 (Correlation)	$E_{CBS}=\frac{E(Y)X^{-\beta}-E(X)Y^{-\beta}}{X^{-\beta}-Y^{-\beta}}$	Truhlar_1998	https://doi.org/10.1016/S0009-2614(98)00866-5
Huh-2003	$E_{CBS}=\frac{E(Y)(X+\beta)^{-3}-E(X)(Y+\beta)^{-3}}{(X+\beta)^{-3}-(Y+\beta)^{-3}}$	HuhLee_2003	https://doi.org/10.1063/1.1534091
Bakowies-2007	$E_{CBS}=\frac{E(Y)(X+1)^{-\beta}-E(X)(Y+1)^{-\beta}}{(X+1)^{-\beta}-(Y+1)^{-\beta}}$	Bkw_2007	https://doi.org/10.1063/1.2749516
OAN(C)	$E_{CBS}=\frac{3^3E(Y)-\beta^3E(X)}{3^3-\beta^3}$	OAN_C	https://doi.org/10.1002/jcc.23896