Квант хими ба хатуу биеийн физикийн програмнууд

Квант химийн комьпютерын програм нь квант химийн аргыг ашиглан химийн тооцооллыг хийдэг програм юм. Үүнээс ихэнх нь Хартри-фок (HF) ба пост-Хартри-фок (post-HF) аргыг ашигладаг. Мөн нягтралын функцын онол (DFT), молекулын механик эсвэл хагас империк квант химийн аргачиллууд энд хамаарагддаг. Эдгээр програмнууд нь нээлттэй эхтэй ба зарагддаг хувилбараар байхаас гадна, ихэнх нь том хэмжээтэй хэд хэдэн дэд програмтай, олон жилээр бүтээгдсэн байдаг. (Энэ хуудасны англи хувилбар руу нь орж програмны нэрэн дээр дарж нарийн мэдээлэл ба линк рүү нь орж болно.)

НэрЛиценз†Бичигдсэн хэлСуурьҮечлэл‡Mol. mech.Semi-emp.HFPost-HFDFTABINITGPLFortranPW3dACES IIGPLFortranGTOACES IIIGPLFortran/C++GTOADFCommercialFortranSTO4Atomistix ToolKit (ATK)CommercialC++/PythonNAO/EHT3d9BigDFTGPLFortranWaveletCADPACAcademicFortranGTOCASINO (QMC)AcademicFortran 95GTO / PW / Spline / Grid / STOCASTEPAcademic (UK) / CommercialFortranPW3d5CFOURAcademicFortranGTOCOLUMBUSAcademicFortranGTOCONQUESTAcademicFortran 90NAO/Spline3d5CP2KGPLFortran 95Hybrid GTO / PW3dCPMDAcademicFortranPW3dCRYSTALAcademic (UK) / CommercialFortranGTO10DACAPOGPL ?1FortranPW3dDALTONAcademicFortranGTODFTB+Academic / CommercialFortran 95NAODFT++GPLC++PW / Wavelet3dDIRACAcademicFortran 77, Fortran 90, CGTODMol3CommercialFortran 90NAOELKGPLFortran 95FP-LAPW3dErgoSCFGPLC++GTOERKALEGPLC++GTOEXCITINGGPLFortran 95FP-LAPW3dFLEURAcademicFortran 95FP-(L)APW+lo3d, 2d, 1dFHI-aimsCommercialFortranNAOFreeONGPLFortran 95GTOFirefly / PC GAMESSAcademicFortran, C, AssemblyGTO3GAMESS (UK)Academic (UK) / CommercialFortranGTOGAMESS (US)AcademicFortranGTO2GaussianCommercialFortranGTOGPAWGPLPython / CGrid / NAO / PW3d5HiLAPWFLAPW3dJaguarCommercialFortran / CGTO11JDFTxGPLC++ / CUDAPW3dMADNESSGPLC++WaveletMISSTEPGPLC++PWMOLCASCommercialFortranGTOMolDSGPLC++STO/GTOMOLPROCommercialFortranGTOMOPACAcademic / CommercialFortranMinimal GTOMPQCLGPLC++GTONRLMOLFortranGTONTChemGTONWChemECL v2Fortran 77 / CGTO, PWYes(PW) No(GTO)OctopusGPLFortran 95, C, OpenCLGridONETEPAcademic (UK) / CommercialFortranPW3d5OpenAtomAcademicCharm++ (C++)PW OpenMXGPLCNAO3dORCAAcademicC++GTOPLATOAcademicNAOPQSCommercialPriroda-06AcademicCGTOPSIGPLC / C++GTOPWscf6GPLFortranPW3dPyQuanteBSDPythonGTOQ-ChemCommercialFortran / C++GTOQuantemol-NAcademic / CommercialFortranGTOQuantum ESPRESSOGPLFortranPW3dRSPtAcademicFortran / CFP-LMTO3dSCIGRESSCommercial C++, C, Java, FortranGTOSpartanCommercial Fortran / C / C++GTOSiam QuantumGPLCGTOSIESTAAcademicFortranNAO3dTB-LMTOAcademicFortranLMTO3dTERACHEM 8CommercialC/CUDAGTOTURBOMOLECommercialFortranGTOVASPAcademic(AT)/ CommercialFortranPW3dWIEN2kCommercialFortran / CFP-(L)APW+lo3dYambo CodeGPLFortranPW3d

† "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.

 Бусад програмууд 

 AIMPRO
 Ascalaph Designer
 PWPAW / Atompaw
 Deneb
 deMon2K
 DFTB+

 Fireball
 FSatom
 MAPS
 NRLMOL
 ParaGauss
 PARATEC

 PARSEC
 Petot
 QMCPACK
 Socorro
 S/PHI/nX
 SPR-KKR

 Эшлэл 

Ангилал:Тооцооллын хими
Ангилал:Химийн программ хангамж
Ангилал:Химийн жагсаалт
Ангилал:Физикийн жагсаалт