Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 22, Pages 9775-9780Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c03084
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Funding
- MEXT
- JSPS [JP18H03900]
- HPCI System Research project [hp150228, hp120278, hp160202, hp170259, hp180216, hp190175]
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We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally reducing the excitation manifold and commutator expansions for high-rank excitations for obtaining accurate solutions of the electronic Schodinger equation in a size-extensive manner. The present FCCR(2) enables estimating the residual correlation of FCCR by the second-order perturbative correction E-(2) from the complementary space of the FCCR projection manifold. The linear relationship between E-(2) and the energy of FCCR(2) allows accurate estimates of near-exact energies for a wide variety of molecules with strong electron correlation. The potential of the method is demonstrated using challenging cases, the ground-state electronic energy of the benzene molecule in equilibrium and stretched geometries, and the isomerization energy of the transition metal complex [Cu(NH3)](2)O-2(2+).
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