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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table. † "Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed. ‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow the simulation of systems with lower dimensionality within a supercell. Specified here is the capability for actual simulation within lower periodicity. 1 The (CAMPOS project ) (which includes Dacapo) states that all code is GPL. The Dacapo distribution itself does not contain any license information. 2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.〔(Change History of GAMESS )〕 3 Through (Ascalaph ) 4 Through interface to MOPAC 5 Using exact exchange DFT 6 Distributed with (Quantum ESPRESSO ) 7 Web service integrating MPQC. 8 TeraChem is the first fully GPU-accelerated quantum chemistry software. 9 Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions. 10 Through (CRYSCOR ) program. 11 However, available in the Schrödinger Suite. 12 SIESTA also contains finite-bias NEGF electron transport calculations with open boundary conditions using TranSIESTA == Further programs == * (AIMPRO ) * Ascalaph Designer * PWPAW / Atompaw * (Deneb ) * (deMon2K ) * (DFTB+ ) * (Fireball ) * (FSatom ) * (MAPS ) * Newton-X * (NRLMOL ) * (ParaGauss ) * PARATEC * PARSEC * (Petot ) * (QMCPACK ) * (Socorro ) * (S/PHI/nX ) * (SPR-KKR ) 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「List of quantum chemistry and solid-state physics software」の詳細全文を読む スポンサード リンク
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