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20 relations: AM1*, AMPAC, Computational chemistry, CP2K, Firefly (computer program), GAMESS (UK), GAMESS (US), Gaussian (software), List of things named after Carl Friedrich Gauss, Michael J. S. Dewar, MINDO, MNDO, Molecular modelling, MOPAC, NDDO, PM3 (chemistry), Quantum chemistry, SAM1, Semi-empirical quantum chemistry method, Spartan (software).
AM1*
AM1* is a semiempirical molecular orbital technique in computational chemistry.
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AMPAC
AMPAC is a general-purpose semiempirical quantum chemistry program.
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Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.
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CP2K
CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic simulations of solid state, liquid, molecular and biological systems.
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Firefly (computer program)
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources.
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GAMESS (UK)
General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry.
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GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program.
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Gaussian (software)
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70.
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List of things named after Carl Friedrich Gauss
Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below.
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Michael J. S. Dewar
Michael James Steuart Dewar (24 September 1918 – 10 October 1997) was a theoretical chemist.
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MINDO
MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.
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MNDO
MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.
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Molecular modelling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules.
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MOPAC
MOPAC is a popular computer program used in computational chemistry.
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NDDO
In computational chemistry, NDDO (neglect of diatomic differential overlap) is a formalism that was first introduced by John Pople and it is now the basis of most successful semiempirical methods.
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PM3 (chemistry)
PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.
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Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems.
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SAM1
SAM1, or "Semiempirical ab initio Model 1", is a semiempirical quantum chemistry method for computing molecular properties.
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Semi-empirical quantum chemistry method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data.
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Spartan (software)
Spartan is a molecular modelling and computational chemistry application from Wavefunction.
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AMI chemistry, RM1 (chemistry), Recife Model 1.
