Configuration-Interaction Calculation of H3 and H2

Edmiston, C.; Krauß, M.

doi:10.1063/1.1696050

Cited by 130 publications

(68 citation statements)

References 6 publications

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“…(4), where t a μ and t b ν parametrize the transformation to a new virtual basis. In PNO theories pioneered some time ago 10,[12][13][14][15] and which have been recently revisited by Neese and co-workers, 16, 17 a correlating virtual space is defined for each occupied pair i j, and the amplitudes are factorized as (cf. Fig.…”

Section: B Orbital-specific Virtual Approximationmentioning

confidence: 99%

Tensor factorizations of local second-order Møller–Plesset theory

Yang

Kurashige

Manby

et al. 2011

The Journal of Chemical Physics

164

170

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Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity representation of the doubles amplitudes in local second-order Møller-Plesset perturbation theory. We introduce two approximations-the direct orbital-specific virtual approximation and the full orbitalspecific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saebø local correlation theories and pair natural orbital correlation theories. We have tested the orbital-specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saebø ansatz, we find that these approximations exhibit favorable accuracy and computational times while yielding smooth potential energy curves.

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Section: B Orbital-specific Virtual Approximationmentioning

confidence: 99%

Tensor factorizations of local second-order Møller–Plesset theory

Yang

Kurashige

Manby

et al. 2011

The Journal of Chemical Physics

164

170

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“…[3][4][5][6][7][8][9][10][11][12][13][14][15] are obvious examples, but methods which define new occupied and virtual orbital sets, such as the projected atomic orbital (PAO), [16][17][18][19][20] frozen natural orbital, [21][22][23][24][25] and pair natural orbital (PNO) (Refs. [26][27][28][29][30][31][32][33] methods, can also be understood in this mathematical language.…”

Section: Introductionmentioning

confidence: 99%

The orbital-specific-virtual local coupled cluster singles and doubles method

Yang

Chan

Manby

et al. 2012

The Journal of Chemical Physics

183

181

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We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. (2011)]. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).

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“…The use of pair natural orbitals (PNOs) [30][31][32] was revived and introduced into local correlation methods in 2009. 24 Since then, a series of linear scaling CCSD(T) methods for both closed-shell and open-shell systems have been developed.…”

mentioning

confidence: 99%