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- W3207891437 abstract "Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) and J. E. Deustua, J. Shen, and P. Piecuch, J. Chem. Phys. 154, 124103 (2021)], we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations." @default.
- W3207891437 created "2021-10-25" @default.
- W3207891437 creator A5015640494 @default.
- W3207891437 creator A5036199301 @default.
- W3207891437 creator A5048787251 @default.
- W3207891437 creator A5063143747 @default.
- W3207891437 date "2021-11-03" @default.
- W3207891437 modified "2023-10-16" @default.
- W3207891437 title "High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction" @default.
- W3207891437 cites W1532595750 @default.
- W3207891437 cites W176085304 @default.
- W3207891437 cites W1965288006 @default.
- W3207891437 cites W1968371739 @default.
- W3207891437 cites W1968633753 @default.
- W3207891437 cites W1970202131 @default.
- W3207891437 cites W1973099933 @default.
- W3207891437 cites W1973357698 @default.
- W3207891437 cites W1980780902 @default.
- W3207891437 cites W1982274673 @default.
- W3207891437 cites W1983523064 @default.
- W3207891437 cites W1983580579 @default.
- W3207891437 cites W1984142949 @default.
- W3207891437 cites W1987489232 @default.
- W3207891437 cites W1987939347 @default.
- W3207891437 cites W1989953643 @default.
- W3207891437 cites W1997168042 @default.
- W3207891437 cites W1997715162 @default.
- W3207891437 cites W1998142186 @default.
- W3207891437 cites W1999729605 @default.
- W3207891437 cites W2003027630 @default.
- W3207891437 cites W2007652756 @default.
- W3207891437 cites W2012458244 @default.
- W3207891437 cites W2012868161 @default.
- W3207891437 cites W2016227906 @default.
- W3207891437 cites W2016465083 @default.
- W3207891437 cites W2016750193 @default.
- W3207891437 cites W2017583835 @default.
- W3207891437 cites W2017904057 @default.
- W3207891437 cites W2022591290 @default.
- W3207891437 cites W2022950330 @default.
- W3207891437 cites W2024284538 @default.
- W3207891437 cites W2025461559 @default.
- W3207891437 cites W2027338455 @default.
- W3207891437 cites W2028395557 @default.
- W3207891437 cites W2028974637 @default.
- W3207891437 cites W2031363259 @default.
- W3207891437 cites W2032918704 @default.
- W3207891437 cites W2033134911 @default.
- W3207891437 cites W2035093537 @default.
- W3207891437 cites W2036540744 @default.
- W3207891437 cites W2042612222 @default.
- W3207891437 cites W2043325406 @default.
- W3207891437 cites W2049805353 @default.
- W3207891437 cites W2050177505 @default.
- W3207891437 cites W2051912867 @default.
- W3207891437 cites W2052332029 @default.
- W3207891437 cites W2057249939 @default.
- W3207891437 cites W2058119542 @default.
- W3207891437 cites W2062465394 @default.
- W3207891437 cites W2063803798 @default.
- W3207891437 cites W2064149169 @default.
- W3207891437 cites W2065716066 @default.
- W3207891437 cites W2066481445 @default.
- W3207891437 cites W2069006374 @default.
- W3207891437 cites W2074051997 @default.
- W3207891437 cites W2079790823 @default.
- W3207891437 cites W2083284810 @default.
- W3207891437 cites W2084031967 @default.
- W3207891437 cites W2085488845 @default.
- W3207891437 cites W2090146384 @default.
- W3207891437 cites W2091828981 @default.
- W3207891437 cites W2092831481 @default.
- W3207891437 cites W2092930273 @default.
- W3207891437 cites W2098614082 @default.
- W3207891437 cites W2109931506 @default.
- W3207891437 cites W2110733790 @default.
- W3207891437 cites W2111027209 @default.
- W3207891437 cites W2140467282 @default.
- W3207891437 cites W2143366389 @default.
- W3207891437 cites W2234893537 @default.
- W3207891437 cites W2271168638 @default.
- W3207891437 cites W2321436125 @default.
- W3207891437 cites W2398805488 @default.
- W3207891437 cites W2464791347 @default.
- W3207891437 cites W2592893046 @default.
- W3207891437 cites W2653325849 @default.
- W3207891437 cites W2739324613 @default.
- W3207891437 cites W2755730472 @default.
- W3207891437 cites W2774550252 @default.
- W3207891437 cites W2781030872 @default.
- W3207891437 cites W2788709993 @default.
- W3207891437 cites W2810217004 @default.
- W3207891437 cites W2810875616 @default.
- W3207891437 cites W2903558328 @default.
- W3207891437 cites W2910533315 @default.
- W3207891437 cites W2915920394 @default.
- W3207891437 cites W2921756684 @default.
- W3207891437 cites W2952468624 @default.
- W3207891437 cites W2955607337 @default.
- W3207891437 cites W2971899627 @default.