Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

被引：19

作者：

Nakata, Hiroya ^{[1
,2
]}

Fedorov, Dmitri G. ^{[3
]}

Yokojima, Satoshi ^{[2
,4
]}

Kitaura, Kazuo ^{[5
]}

Sakurai, Minoru ^{[1
]}

Nakamura, Shinichiro ^{[2
]}

机构：

[1] Tokyo Inst Technol, Ctr Biol Resources & Informat, Midori Ku, Yokohama, Kanagawa 2268501, Japan

[2] RIKEN, Res Cluster Innovat, Nakamura Lab, Wako, Saitama 3510198, Japan

[3] Natl Inst Adv Ind Sci & Technol, NRI, Tsukuba, Ibaraki 3058568, Japan

[4] Tokyo Univ Pharm & Life Sci, Hachioji, Tokyo 1920392, Japan

[5] Kobe Univ, Grad Sch Syst Informat, Nada Ku, Kobe, Hyogo 6578501, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 14期

关键词：

POLARIZABLE CONTINUUM MODEL; CHEMICAL-SHIFT CALCULATIONS; COUPLED-CLUSTER METHOD; AB-INITIO; GEOMETRY OPTIMIZATIONS; ELECTRONIC-STRUCTURE; EXCITATION-ENERGIES; QUANTUM-CHEMISTRY; WAVE-FUNCTION; HARTREE-FOCK;

D O I：

10.1063/1.4870261

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer. (C) 2014 AIP Publishing LLC.

引用

页数：11

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