Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States
Yanai, T; Saitow, M; Xiong, XG; Chalupsky, J; Kurashige, Y; Guo, S; Sharma, S
2017
发表期刊JOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN1549-9618
卷号13期号:10页码:4829-4840
文章类型期刊论文
摘要We present the development of the multistate multireference second-order perturbation theory (CASPT2) with multiroot references, which are described using the density matrix renormalization group (DMRG) method to handle a large active space. The multistate first-order wave functions are expanded into the internally contracted (IC) basis of the single-state single-reference (SS-SR) scheme, which is shown to be the most feasible variant to use DMRG references. The feasibility of the SS-SR scheme comes from two factors: first, it formally does not require the fourth-order transition reduced density matrix (TRDM) and second, the computational complexity scales linearly with the number of the reference states. The extended multistate (XMS) treatment is further incorporated, giving suited treatment of the zeroth-order Hamiltonian despite the fact that the SS-SR based IC basis is not invariant with respect to the XMS rotation. In addition, the state-specific fourth-order reduced density matrix (RDM) is eliminated in an approximate fashion using the cumulant reconstruction formula, as also done in the previous state-specific DMRG-cu(4)-CASPT2 approach. The resultant method, referred to as DMRG-cu(4)-XMS-CASPT2, uses the RDMs and TRDMs of up to third-order provided by the DMRG calculation. The multistate potential energy curves of the photoisomerization of diarylethene derivatives with CAS(26e,24o) are presented to illustrate the applicability of our theoretical approach.
关键词Initio Quantum-chemistry Gaussian-basis Sets Wave-functions Excited-states Unitary-invariant Energy Gradients Size-consistent Product States Level Shift Atoms Li
DOI10.1021/acs.jctc.7b00735
关键词[WOS]INITIO QUANTUM-CHEMISTRY ; GAUSSIAN-BASIS SETS ; WAVE-FUNCTIONS ; EXCITED-STATES ; UNITARY-INVARIANT ; ENERGY GRADIENTS ; SIZE-CONSISTENT ; PRODUCT STATES ; LEVEL SHIFT ; ATOMS LI
收录类别SCI
语种英语
WOS记录号WOS:000412965700019
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文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28743
专题中科院上海应用物理研究所2011-2018年
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Yanai, T,Saitow, M,Xiong, XG,et al. Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2017,13(10):4829-4840.
APA Yanai, T.,Saitow, M.,Xiong, XG.,Chalupsky, J.,Kurashige, Y.,...&Sharma, S.(2017).Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,13(10),4829-4840.
MLA Yanai, T,et al."Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13.10(2017):4829-4840.
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