Automated incremental scheme for explicitly correlated methods

Joachim Friedrich; David P. Tew; Wim Klopper; Michael Dolg

doi:10.1063/1.3394017

Automated incremental scheme for explicitly correlated methods

Joachim Friedrich^*, David P. Tew, Wim Klopper, Michael Dolg

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

37 Citations (Scopus)

Abstract

An automated implementation of the incremental scheme for the computation of MP2-F12 and CCSD(F12) energies is presented. The numerical accuracy of the approach is explored for a set of 15 chemical reactions using the limiting case of single orbital one-site domains as a worst case scenario. The results are analyzed by the maximum absolute deviation, the mean absolute error, and the root mean square error, with respect to the standard MP2-F12 and CCSD(F12) results. It is found that the MP2 reaction energies are within 1 kcal/mol accuracy at third order of the expansion, whereas the F12 corrections are already sufficiently accurate at second order. For the CCSD(F12) method 1 kcal/mol accuracy is obtained at fourth order. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3394017]

Original language	English
Article number	164114
Number of pages	12
Journal	Journal of Chemical Physics
Volume	132
Issue number	16
DOIs	https://doi.org/10.1063/1.3394017
Publication status	Published - 28 Apr 2010

Keywords

AUXILIARY BASIS-SETS
PLESSET PERTURBATION-THEORY
COUPLED-CLUSTER THEORY
ZETA BASIS-SETS
APPROXIMATE COULOMB POTENTIALS
BETHE-GOLDSTONE EQUATIONS
CORRELATION-ENERGY
ELECTRON CORRELATION
CORRELATION CUSP
WAVE-FUNCTION

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@article{6813045cb36144d1be7b7f38ff46e043,

title = "Automated incremental scheme for explicitly correlated methods",

abstract = "An automated implementation of the incremental scheme for the computation of MP2-F12 and CCSD(F12) energies is presented. The numerical accuracy of the approach is explored for a set of 15 chemical reactions using the limiting case of single orbital one-site domains as a worst case scenario. The results are analyzed by the maximum absolute deviation, the mean absolute error, and the root mean square error, with respect to the standard MP2-F12 and CCSD(F12) results. It is found that the MP2 reaction energies are within 1 kcal/mol accuracy at third order of the expansion, whereas the F12 corrections are already sufficiently accurate at second order. For the CCSD(F12) method 1 kcal/mol accuracy is obtained at fourth order. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3394017]",

keywords = "AUXILIARY BASIS-SETS, PLESSET PERTURBATION-THEORY, COUPLED-CLUSTER THEORY, ZETA BASIS-SETS, APPROXIMATE COULOMB POTENTIALS, BETHE-GOLDSTONE EQUATIONS, CORRELATION-ENERGY, ELECTRON CORRELATION, CORRELATION CUSP, WAVE-FUNCTION",

author = "Joachim Friedrich and Tew, {David P.} and Wim Klopper and Michael Dolg",

year = "2010",

month = apr,

day = "28",

doi = "10.1063/1.3394017",

language = "English",

volume = "132",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics (AIP)",

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TY - JOUR

T1 - Automated incremental scheme for explicitly correlated methods

AU - Friedrich, Joachim

AU - Tew, David P.

AU - Klopper, Wim

AU - Dolg, Michael

PY - 2010/4/28

Y1 - 2010/4/28

N2 - An automated implementation of the incremental scheme for the computation of MP2-F12 and CCSD(F12) energies is presented. The numerical accuracy of the approach is explored for a set of 15 chemical reactions using the limiting case of single orbital one-site domains as a worst case scenario. The results are analyzed by the maximum absolute deviation, the mean absolute error, and the root mean square error, with respect to the standard MP2-F12 and CCSD(F12) results. It is found that the MP2 reaction energies are within 1 kcal/mol accuracy at third order of the expansion, whereas the F12 corrections are already sufficiently accurate at second order. For the CCSD(F12) method 1 kcal/mol accuracy is obtained at fourth order. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3394017]

AB - An automated implementation of the incremental scheme for the computation of MP2-F12 and CCSD(F12) energies is presented. The numerical accuracy of the approach is explored for a set of 15 chemical reactions using the limiting case of single orbital one-site domains as a worst case scenario. The results are analyzed by the maximum absolute deviation, the mean absolute error, and the root mean square error, with respect to the standard MP2-F12 and CCSD(F12) results. It is found that the MP2 reaction energies are within 1 kcal/mol accuracy at third order of the expansion, whereas the F12 corrections are already sufficiently accurate at second order. For the CCSD(F12) method 1 kcal/mol accuracy is obtained at fourth order. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3394017]

KW - AUXILIARY BASIS-SETS

KW - PLESSET PERTURBATION-THEORY

KW - COUPLED-CLUSTER THEORY

KW - ZETA BASIS-SETS

KW - APPROXIMATE COULOMB POTENTIALS

KW - BETHE-GOLDSTONE EQUATIONS

KW - CORRELATION-ENERGY

KW - ELECTRON CORRELATION

KW - CORRELATION CUSP

KW - WAVE-FUNCTION

U2 - 10.1063/1.3394017

DO - 10.1063/1.3394017

M3 - Article (Academic Journal)

C2 - 20441265

SN - 0021-9606

VL - 132

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

M1 - 164114

ER -

Automated incremental scheme for explicitly correlated methods

Abstract

Keywords

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