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• W2060951954 abstract "We report an extension of our previous development that incorporated quantum-chemical density matrix renormalization group (DMRG) into the complete active space second-order perturbation theory (CASPT2) [Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104 (2011)]. In the previous study, the combined theory, referred to as DMRG-CASPT2, was built upon the use of pseudo-canonical molecular orbitals (PCMOs) for one-electron basis. Within the PCMO basis, the construction of the four-particle reduced density matrix (4-RDM) using DMRG can be greatly facilitated because of simplicity in the multiplication of 4-RDM and diagonal Fock matrix in the CASPT2 equation. In this work, we develop an approach to use more suited orbital basis in DMRG-CASPT2 calculations, e.g., localized molecular orbitals, in order to extend the domain of applicability. Because the multiplication of 4-RDM and generalized Fock matrix is no longer simple in general orbitals, an approximation is made to it using the cumulant reconstruction neglecting higher-particle cumulants. Also, we present the details of the algorithm to compute 3-RDM of the DMRG wavefunction as an extension of the 2-RDM algorithm of Zgid et al. [J. Chem. Phys. 128, 144115 (2008)] and Chan et al. [J. Chem. Phys. 128, 144117 (2008)]. The performance of the extended DMRG-CASPT2 approach was examined for large-scale multireference systems, such as low-lying excited states of long-chain polyenes and isomerization potential of {[Cu(NH3)3]2O2}2+." @default.
• W2060951954 created "2016-06-24" @default.
• W2060951954 creator A5002069874 @default.
• W2060951954 creator A5018409768 @default.
• W2060951954 creator A5071920333 @default.
• W2060951954 creator A5077898216 @default.
• W2060951954 date "2014-11-07" @default.
• W2060951954 modified "2023-10-15" @default.
• W2060951954 title "Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group" @default.
• W2060951954 cites W1500181546 @default.
• W2060951954 cites W1520172518 @default.
• W2060951954 cites W1621265897 @default.
• W2060951954 cites W1677064210 @default.
• W2060951954 cites W1964936787 @default.
• W2060951954 cites W1965196931 @default.
• W2060951954 cites W1966576243 @default.
• W2060951954 cites W1966933336 @default.
• W2060951954 cites W1967035776 @default.
• W2060951954 cites W1967138284 @default.
• W2060951954 cites W1969311899 @default.
• W2060951954 cites W1969598851 @default.
• W2060951954 cites W1970926733 @default.
• W2060951954 cites W1972507693 @default.
• W2060951954 cites W1973224679 @default.
• W2060951954 cites W1973712148 @default.
• W2060951954 cites W1976935265 @default.
• W2060951954 cites W1977937874 @default.
• W2060951954 cites W1979311553 @default.
• W2060951954 cites W1982926875 @default.
• W2060951954 cites W1985176292 @default.
• W2060951954 cites W1986037653 @default.
• W2060951954 cites W1986780083 @default.
• W2060951954 cites W1989711645 @default.
• W2060951954 cites W1989864504 @default.
• W2060951954 cites W1990212761 @default.
• W2060951954 cites W1990348667 @default.
• W2060951954 cites W1995010951 @default.
• W2060951954 cites W1997041494 @default.
• W2060951954 cites W1997641598 @default.
• W2060951954 cites W1998796587 @default.
• W2060951954 cites W1999368011 @default.
• W2060951954 cites W1999556521 @default.
• W2060951954 cites W1999909403 @default.
• W2060951954 cites W2002019292 @default.
• W2060951954 cites W2003023152 @default.
• W2060951954 cites W2003197455 @default.
• W2060951954 cites W2009515455 @default.
• W2060951954 cites W2010708668 @default.
• W2060951954 cites W2011419043 @default.
• W2060951954 cites W2012778107 @default.
• W2060951954 cites W2013044459 @default.
• W2060951954 cites W2013182946 @default.
• W2060951954 cites W2015461021 @default.
• W2060951954 cites W2016407890 @default.
• W2060951954 cites W2016890802 @default.
• W2060951954 cites W2017344081 @default.
• W2060951954 cites W2018756773 @default.
• W2060951954 cites W2021622984 @default.
• W2060951954 cites W2024891511 @default.
• W2060951954 cites W2025734445 @default.
• W2060951954 cites W2027331429 @default.
• W2060951954 cites W2028452047 @default.
• W2060951954 cites W2028760087 @default.
• W2060951954 cites W2028896256 @default.
• W2060951954 cites W2028910796 @default.
• W2060951954 cites W2029359473 @default.
• W2060951954 cites W2029539483 @default.
• W2060951954 cites W2031268682 @default.
• W2060951954 cites W2033958197 @default.
• W2060951954 cites W2037099400 @default.
• W2060951954 cites W2037405141 @default.
• W2060951954 cites W2037768897 @default.
• W2060951954 cites W2040914257 @default.
• W2060951954 cites W2040942396 @default.
• W2060951954 cites W2041063116 @default.
• W2060951954 cites W2041407645 @default.
• W2060951954 cites W2046412723 @default.
• W2060951954 cites W2048599979 @default.
• W2060951954 cites W2050087948 @default.
• W2060951954 cites W2052312990 @default.
• W2060951954 cites W2052337347 @default.
• W2060951954 cites W2052730670 @default.
• W2060951954 cites W2054204247 @default.
• W2060951954 cites W2057317197 @default.
• W2060951954 cites W2058764863 @default.
• W2060951954 cites W2061717688 @default.
• W2060951954 cites W2062447689 @default.
• W2060951954 cites W2063025616 @default.
• W2060951954 cites W2064577912 @default.
• W2060951954 cites W2065953457 @default.
• W2060951954 cites W2068059410 @default.
• W2060951954 cites W2068592443 @default.
• W2060951954 cites W2069006374 @default.
• W2060951954 cites W2069173383 @default.
• W2060951954 cites W2069560102 @default.
• W2060951954 cites W2070468097 @default.
• W2060951954 cites W2070639382 @default.
• W2060951954 cites W2071640046 @default.
• W2060951954 cites W2072015791 @default.
• W2060951954 cites W2075722903 @default.

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