Mathematical formulation of the fragment molecular orbital method

Challenges and Advances in Computational Chemistry and Physics

Volumn 13, Issue , 2011, Pages 17-64

  Nagata, Takeshi ^a   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

AFO; Atomic charge; BSSE; CAFI; Cavity; CI; CIS; CIS(D); Counterpoise; Coupled cluster; CSGT; DFT; DNA; Drug design; Dynamic polarizability; Earth Simulator; EDA; EFP; Electrostatic potential; Energy decomposition analysis; Enzyme; ESP; ESP DIM; ESP PC; Excited state; FILM; FMO; FMO LCMO; FMO MO; FMO F; FMO FX; FMO XF; FMO3; Fragment; Fragment molecular orbital; GIAO; Gradient; Green s function; HOP; IFIE; Ligand; Linear scaling; LMP2; Many body; Massively parallel; MCMO; MCP; MCSCF; MO; Molecular dynamics; MP2; Multilayer; Multipole moment; NEO; NMR; Open shell; Parallelization; PCM; PIE; PIEDA; PIMD; Protein; QSAR; Quantum Monte Carlo; RDM; RESP; RHF; ROHF; Solvent; TDDFT; Tessera; VISCANA; VLS

Indexed keywords

EID: 79961071864     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-90-481-2853-2_2     Document Type: Chapter

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