Spartan (software)
Encyclopedia
SPARTAN is a molecular modeling
and computational chemistry
application from Wavefunction, Inc. It contains code for molecular mechanics
, semi-empirical methods
, ab initio models
, density functional models
, post-Hartree-Fock models
, and thermochemical recipes
including T1.
Molecular mechanics
calculations and quantum chemical calculations
play an ever-increasing role in modern chemistry. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Because of their inherent simplicity, molecular mechanics
calculations on complex molecules are widespread throughout the chemical community. Quantum chemical calculations, including Hartree-Fock molecular orbital
calculations, but especially calculations that include electron correlation
, are much more time demanding. Only recently, have fast enough computers become widely available to make their application routine among mainstream chemists.
Quantum chemical calculations
are also called upon to furnish information about mechanisms and product distributions of chemical reaction
s, either directly by calculations on transition state
s, or based on the Hammond Postulate
, by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of transition states
, and about reaction mechanism
s in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, atomic charges
for QSAR
analyses, and intermolecular potentials for molecular mechanics
and molecular dynamics calculations
.
SPARTAN is a modern molecular modeling program, while its developmental roots stretch back to the beginning of computational chemistry programs, current versions are designed to apply computational chemistry methods (theoretical models) to a number of a standard tasks that provide chemists with calculated data applicable to the determination of molecular shape
(conformation), structure
(equilibrium and transition state geometry), spectral properties, molecular (and atomic) properties, reactivity and selectivity.
Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in JCAMP (.dx) format and NMR spectra in Chemical Markup Language (.cml) format. Access to public domain spectral databases is available for:
Molecular modelling
Molecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, computational biology and materials science for studying molecular systems ranging from small...
and computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
application from Wavefunction, Inc. It contains code for molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
, semi-empirical methods
Semi-empirical quantum chemistry methods
Semi-empirical quantum chemistry methods are based on the Hartree-Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree-Fock method without the...
, ab initio models
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initiowas first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr...
, density functional models
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
, post-Hartree-Fock models
Post-Hartree-Fock
In computational chemistry, post-Hartree–Fock methods are the set of methods developed to improve on the Hartree–Fock , or self-consistent field method...
, and thermochemical recipes
Quantum chemistry composite methods
Quantum chemistry composite methods are computational chemistry methods that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set with methods that employ lower levels of theory with larger basis sets...
including T1.
Molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
calculations and quantum chemical calculations
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
play an ever-increasing role in modern chemistry. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Because of their inherent simplicity, molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
calculations on complex molecules are widespread throughout the chemical community. Quantum chemical calculations, including Hartree-Fock molecular orbital
Hartree-Fock
In computational physics and chemistry, the Hartree–Fock method is an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system....
calculations, but especially calculations that include electron correlation
Electronic correlation
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system.- Atomic and molecular systems :...
, are much more time demanding. Only recently, have fast enough computers become widely available to make their application routine among mainstream chemists.
Quantum chemical calculations
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...
are also called upon to furnish information about mechanisms and product distributions of chemical reaction
Chemical reaction
A chemical reaction is a process that leads to the transformation of one set of chemical substances to another. Chemical reactions can be either spontaneous, requiring no input of energy, or non-spontaneous, typically following the input of some type of energy, such as heat, light or electricity...
s, either directly by calculations on transition state
Transition state
The transition state of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state corresponding to the highest energy along this reaction coordinate. At this point, assuming a perfectly irreversible reaction, colliding reactant molecules will always...
s, or based on the Hammond Postulate
Hammond's Postulate
Hammond's postulate, also referred to as the Hammond–Leffler postulate, is a hypothesis, derived from transition state theory, concerning the transition state of organic chemical reactions, which states that:-Interpreting the postulate:...
, by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of transition states
Transition state theory
Transition state theory explains the reaction rates of elementary chemical reactions. The theory assumes a special type of chemical equilibrium between reactants and activated transition state complexes....
, and about reaction mechanism
Reaction mechanism
In chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical change occurs.Although only the net chemical change is directly observable for most chemical reactions, experiments can often be designed that suggest the possible sequence of steps in...
s in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, atomic charges
Electric charge
Electric charge is a physical property of matter that causes it to experience a force when near other electrically charged matter. Electric charge comes in two types, called positive and negative. Two positively charged substances, or objects, experience a mutual repulsive force, as do two...
for QSAR
Quantitative structure-activity relationship
Quantitative structure–activity relationship or QSPR is the process by which chemical structure is quantitatively correlated with a well defined process, such as biological activity or chemical reactivity.For example, biological activity can be expressed quantitatively as the concentration of a...
analyses, and intermolecular potentials for molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
and molecular dynamics calculations
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
.
SPARTAN is a modern molecular modeling program, while its developmental roots stretch back to the beginning of computational chemistry programs, current versions are designed to apply computational chemistry methods (theoretical models) to a number of a standard tasks that provide chemists with calculated data applicable to the determination of molecular shape
Conformational isomerism
In chemistry, conformational isomerism is a form of stereoisomerism in which the isomers can be interconverted exclusively by rotations about formally single bonds...
(conformation), structure
Molecular geometry
Molecular geometry or molecular structure is the three-dimensional arrangement of the atoms that constitute a molecule. It determines several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism, and biological activity.- Molecular geometry determination...
(equilibrium and transition state geometry), spectral properties, molecular (and atomic) properties, reactivity and selectivity.
Computational Capabilities
According to the most recent SPARTAN manual, the software provides the following computational approaches:- Molecular mechanicsMolecular mechanicsMolecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
.- MMFFMerck Molecular Force FieldMerck Molecular Force Field is a family of force fields developed by Merck Research Laboratories. They are based on the MM3 force field. MMFF is not optimized for a single use , but tries to perform well for a wide range of organic chemistry calculations...
, (for validation test suite), MMFF with extensions, and SYBYL force fieldsForce field (chemistry)In the context of molecular modeling, a force field refers to the form and parameters of mathematical functions used to describe the potential energy of a system of particles . Force field functions and parameter sets are derived from both experimental work and high-level quantum mechanical...
- MMFF
- Semi-empirical calculations.
- MNDO/MNDO(D)MNDOMNDO, or Modified Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Similarly, this method replaced the earlier...
, AM1, PM3PM3 (chemistry)PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation....
, RM1 PM6.
- MNDO/MNDO(D)
- Hartree-Fock / SCF methods, available with implicit solvent (SM8).
- RestrictedHartree-FockIn computational physics and chemistry, the Hartree–Fock method is an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system....
, UnrestrictedUnrestricted Hartree-FockUnrestricted Hartree–Fock theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal...
, and Restricted Open-shell Hartree-FockRestricted Open-shell Hartree-FockRestricted open-shell Hartree–Fock is a variant of Hartree–Fock theory for open shell molecules. It uses doubly occupied molecular orbitals as far as possible and then singly occupied orbitals for the unpaired electrons...
- Restricted
- Density Functional Theory (DFT)Density functional theoryDensity functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
methods, available with implicit solvent(SM8).- Standard Functionals: BP, BLYP, B3LYP, EDF1, EDF2, M06, ωB97X-D
-
- Exchange functionals: HF, Slater-Dirac, Becke88, Gill96, GG99, B(EDF1), PW91
- Correlation functionals: VWN, LYP, PW91, P86, PZ81, PBE.
- Hybrid or Combination functionalsHybrid functionalHybrid functionals are a class of approximations to the exchange-correlation energy functional in density functional theory that incorporate a portion of exact exchange from Hartree-Fock theory with exchange and correlation from other sources...
: B3PW91, B3LYP, B3LYP5, EDF1, EDF2, BMK- Truhlar Group Functionals: M05, M05-2X, M06, M06-L M06-2X, M06-HF
- Head-Gordon Group Functionals: ωB97, ωB97X, ωB97X-D
- Coupled clusterCoupled clusterCoupled cluster is a numerical technique used for describing many-body systems. Its most common use is as one of several quantum chemical post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry...
methods.- CCSD, CCSD(T), CCSD(2), OD, OD(T), OD(2), QCCD, VOD, VOD(2), and VQCCD
- Møller-PlessetMøller-Plesset perturbation theoryMøller–Plesset perturbation theory is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry...
methods.- MP2, MP3, MP4 as well as RI-MP2
- Excited State methodsExcited stateExcitation is an elevation in energy level above an arbitrary baseline energy state. In physics there is a specific technical definition for energy level which is often associated with an atom being excited to an excited state....
.- Time-Dependent Density Functional Theory (TDDFT)Time-dependent density functional theoryTime-dependent density functional theory is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields...
- Configuration Interaction:Configuration interactionConfiguration interaction is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination...
CIS, CIS(D), QCIS(D)Quadratic configuration interactionQuadratic configuration interaction is an extension of Configuration interaction that corrects for size-consistency errors in the all singles and double excitation CI methods ....
, QCISD(T)Quadratic configuration interactionQuadratic configuration interaction is an extension of Configuration interaction that corrects for size-consistency errors in the all singles and double excitation CI methods ....
and RI-CIS(D)
- Time-Dependent Density Functional Theory (TDDFT)
- Quantum chemistry composite methodsQuantum chemistry composite methodsQuantum chemistry composite methods are computational chemistry methods that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set with methods that employ lower levels of theory with larger basis sets...
/ thermochemical recipes.- T1, G2, G3, G3(MP2)
Tasks Performed
Several computational models are available, providing molecular, thermodynamic, QSAR, atomic, graphical and spectral properties. The SPARTAN calculation dialogue provides access to the following standard computational tasks:- EnergyChemical energyChemical energy is the potential of a chemical substance to undergo a transformation through a chemical reaction or, to transform other chemical substances...
- For a given geometry, provides energy and associated properties of a molecule or system. If quantum chemical models are employed, the wavefunction is calculated. - Equilibrium GeometryMolecular geometryMolecular geometry or molecular structure is the three-dimensional arrangement of the atoms that constitute a molecule. It determines several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism, and biological activity.- Molecular geometry determination...
- Locates the nearest local minimum and provides energy and associated properties. - Transition State GeometryTransition stateThe transition state of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state corresponding to the highest energy along this reaction coordinate. At this point, assuming a perfectly irreversible reaction, colliding reactant molecules will always...
- Locates the nearest first-order saddle point (a maximum in a single dimension and minima in all others) and provides energy and associated properties. - Equilibrium ConformerMaxima and minimaIn mathematics, the maximum and minimum of a function, known collectively as extrema , are the largest and smallest value that the function takes at a point either within a given neighborhood or on the function domain in its entirety .More generally, the...
- Replaces the submitted molecule with its lowest-energy conformation. Often performed prior to calculating structureMolecular geometryMolecular geometry or molecular structure is the three-dimensional arrangement of the atoms that constitute a molecule. It determines several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism, and biological activity.- Molecular geometry determination...
using a quantum chemical model. - Conformer DistributionConformational isomerismIn chemistry, conformational isomerism is a form of stereoisomerism in which the isomers can be interconverted exclusively by rotations about formally single bonds...
- Creates a new file consisting of a selection of low-energy conformers. Commonly used to identify the shapes a specif molecule is likely to adopt and to determine a Boltzmann distributionBoltzmann distributionIn chemistry, physics, and mathematics, the Boltzmann distribution is a certain distribution function or probability measure for the distribution of the states of a system. It underpins the concept of the canonical ensemble, providing its underlying distribution...
for calculating average molecular properties. - Conformer Library - Replaces the submitted molecule with its lowest-energy conformer and attaches the coordinates of a set of conformers spanning all shapes accessible to the molecule without regard to energy. Used to build libraries for similarity analysis.
- Energy Profile - Steps a molecule or system through a user defined coordinate set, providing equilibrium geometries for each step (subject to user-specified constraints).
- Similarity AnalysisSimilarity (geometry)Two geometrical objects are called similar if they both have the same shape. More precisely, either one is congruent to the result of a uniform scaling of the other...
- quantifies the likeness of molecules (and optionally their conformers) based on either structure or chemical function (Hydrogen Bond Acceptors/DonorsHydrogen bondA hydrogen bond is the attractive interaction of a hydrogen atom with an electronegative atom, such as nitrogen, oxygen or fluorine, that comes from another molecule or chemical group. The hydrogen must be covalently bonded to another electronegative atom to create the bond...
, Positive/Negative Ionizables, HydrophobeHydrophobeIn chemistry, hydrophobicity is the physical property of a molecule that is repelled from a mass of water....
s, AromaticsAromaticityIn organic chemistry, Aromaticity is a chemical property in which a conjugated ring of unsaturated bonds, lone pairs, or empty orbitals exhibit a stabilization stronger than would be expected by the stabilization of conjugation alone. The earliest use of the term was in an article by August...
). Also quantifies likeness of a molecule (and optionally its conformers) to a pharmacophorePharmacophorethumb|right|300px|An example of a pharmacophore model.A pharmacophore is an abstract description of molecular features which are necessary for molecular recognition of a ligand by a biological macromolecule....
.
Graphical Models
SPARTAN is commonly employed to calculate and display a number of graphical models. Use of graphical models, especially molecular orbitals, electron density, and electrostatic potential maps, has become a routine means of molecular visualization in chemistry education.- Surfaces:
- Molecular OrbitalsMolecular orbitalIn chemistry, a molecular orbital is a mathematical function describing the wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The term "orbital" was first...
(Highest Occupied, Lowest Unoccupied, and others.) - Electron DensityElectron densityElectron density is the measure of the probability of an electron being present at a specific location.In molecules, regions of electron density are usually found around the atom, and its bonds...
- The electron density, ρ(r), is a function of the coordinates r, defined such that ρ(r)dr is the number of electrons inside a small volume dr. This is what is measured in an X-ray diffractionX-ray crystallographyX-ray crystallography is a method of determining the arrangement of atoms within a crystal, in which a beam of X-rays strikes a crystal and causes the beam of light to spread into many specific directions. From the angles and intensities of these diffracted beams, a crystallographer can produce a...
experiment. The electron density may be portrayed in terms of an isosurface (an isodensity surface) with the size and shape of the surface being given by the value (or percentage of enclosure) of the electron density.Electron densityElectron density is the measure of the probability of an electron being present at a specific location.In molecules, regions of electron density are usually found around the atom, and its bonds... - Spin Density - The spin density, ρspin(r), is defined as the difference in electron density formed by electrons of α spin, ρα(r), and the electron density formed by electrons of β spin, ρβ(r). For closed-shell molecules (in which all electrons are paired), the spin density is zero everywhere. For open-shell molecules (in which one or more electrons are unpaired), the spin density indicates the distribution of unpaired electrons. Spin density is an indicator of reactivity of radicals.
- Van der Waals surfaceVan der Waals radiusThe van der Waals radius, r, of an atom is the radius of an imaginary hard sphere which can be used to model the atom for many purposes. It is named after Johannes Diderik van der Waals, winner of the 1910 Nobel Prize in Physics, as he was the first to recognise that atoms had a finite size and to...
- Solvent Accessible surfaceAccessible surface areaThe accessible surface area is the surface area of a biomolecule that is accessible to a solvent. The ASA is usually quoted in square ångstrom . ASA was first described by Lee & Richards in 1971 and is sometimes called the Lee-Richards molecular surface...
- Electrostatic PotentialElectric potentialIn classical electromagnetism, the electric potential at a point within a defined space is equal to the electric potential energy at that location divided by the charge there...
- The electrostatic potential, εp, is defined as the energy of interaction of a positive point charge located at p with the nuclei and electrons of a molecule. A surface for which the electrostatic potential is negative (a negative potential surface) delineates regions in a molecule which are subject to electrophilic attack. - Polarization Potential - The polarization potential,εp´ is the next term (beyond the electrostatic potential) in the expansion of the energy of interaction of a point positive charge with the nuclei and electrons of a molecule. It provides the energy due to electronic reorganization of the molecule as a result of its interaction with a point positive charge. The sum of the electrostatic and polarization potentials provides a better account of the energy of interaction of a point positive charge than available from the electrostatic potential alone. As evidence, it properly orders the proton affinities of trimethylamine, dimethyl ether and fluoromethane.
- Molecular Orbitals
- Composite Surfaces (Maps):
- Electrostatic Potential Map (Electrophilic indicator) - The most commonly employed property map is the electrostatic potential map. This gives the electrostatic potential at locations on a particular surface, most commonly a surface of electron density corresponding to overall molecular size.
- Local Ionization Potential Map - Is defined as the sum over orbital electron densities, ρi(r) times absolute orbital energies, ∈i , and divided by the total electron density, ρ(r). The local ionization potential reflects the relative ease of electron removal (“ionization”) at any location around a molecule. For example, a surface of “low” local ionization potential for sulfur tetrafluoride demarks the areas which are most easily ionized.
- LUMO Map (Nucleophilic indicator) - Maps of molecular orbitals may also lead to graphical indicators. For example, the “LUMO map”, wherein the (absolute value) of the lowest-unoccupied molecular orbital (the LUMO) is mapped onto a size surface (again, most commonly the electron density)ElectronThe electron is a subatomic particle with a negative elementary electric charge. It has no known components or substructure; in other words, it is generally thought to be an elementary particle. An electron has a mass that is approximately 1/1836 that of the proton...
, providing an indication of nucleophilic reactivity.
Spectral Calculations
SPARTAN calculates and provides spectra plots for:- IR SpectraInfrared spectroscopyInfrared spectroscopy is the spectroscopy that deals with the infrared region of the electromagnetic spectrum, that is light with a longer wavelength and lower frequency than visible light. It covers a range of techniques, mostly based on absorption spectroscopy. As with all spectroscopic...
- FT-IRFourier transform spectroscopyFourier transform spectroscopy is a measurement technique whereby spectra are collected based on measurements of the coherence of a radiative source, using time-domain or space-domain measurements of the electromagnetic radiation or other type of radiation....
- Raman IRRaman spectroscopyRaman spectroscopy is a spectroscopic technique used to study vibrational, rotational, and other low-frequency modes in a system.It relies on inelastic scattering, or Raman scattering, of monochromatic light, usually from a laser in the visible, near infrared, or near ultraviolet range...
- FT-IR
- NMR SpectraNuclear magnetic resonanceNuclear magnetic resonance is a physical phenomenon in which magnetic nuclei in a magnetic field absorb and re-emit electromagnetic radiation...
- 1H Chemical ShiftsChemical shiftIn nuclear magnetic resonance spectroscopy, the chemical shift is the resonant frequency of a nucleus relative to a standard. Often the position and number of chemical shifts are diagnostic of the structure of a molecule...
and Coupling ConstantsCoupling constantIn physics, a coupling constant, usually denoted g, is a number that determines the strength of an interaction. Usually the Lagrangian or the Hamiltonian of a system can be separated into a kinetic part and an interaction part...
(Empirical) - 13C Chemical ShiftsChemical shiftIn nuclear magnetic resonance spectroscopy, the chemical shift is the resonant frequency of a nucleus relative to a standard. Often the position and number of chemical shifts are diagnostic of the structure of a molecule...
and Boltzmann averaged shifts as well as 13C DEPT spectra - 2D H vs H Spectra
- COSY plots
- 2D C vs H Spectra
- HSQC spectra
- HMBC spectra
- 1H Chemical Shifts
- UV/vis SpectraUltraviolet-visible spectroscopyUltraviolet-visible spectroscopy or ultraviolet-visible spectrophotometry refers to absorption spectroscopy or reflectance spectroscopy in the ultraviolet-visible spectral region. This means it uses light in the visible and adjacent ranges...
Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in JCAMP (.dx) format and NMR spectra in Chemical Markup Language (.cml) format. Access to public domain spectral databases is available for:
- FT-IR Spectra
- 1H and 13C NMR spectra
- UV/vis spectra
Major Release history
- 1991 Spartan version 1 UnixUnixUnix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...
- 1993 Spartan version 2 UnixUnixUnix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...
- 1994 Mac Spartan MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
- 1995 Spartan version 3 UnixUnixUnix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...
- 1995 PC Spartan Windows
- 1996 Mac Spartan Plus MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
- 1997 Spartan version 4 UnixUnixUnix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...
- 1997 PC Spartan Plus Windows
- 1999 Spartan version 5 UnixUnixUnix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...
- 1999 PC Spartan Pro Windows
- 2000 Mac Spartan Pro MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
- 2002 Spartan'02 (UnixUnixUnix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...
, LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
, Windows, MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
) - 2004 Spartan'04 (Windows, MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
, LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
) - 2006 Spartan'06 (Windows, MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
, LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
) - 2008 Spartan'08 (Windows, MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
, LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
) - 2010 Spartan'10 (Windows, MacintoshMacintoshThe Macintosh , or Mac, is a series of several lines of personal computers designed, developed, and marketed by Apple Inc. The first Macintosh was introduced by Apple's then-chairman Steve Jobs on January 24, 1984; it was the first commercially successful personal computer to feature a mouse and a...
, LinuxLinuxLinux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...
)
See also
- Quantum chemistry computer programsQuantum chemistry computer programsQuantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...
- Molecular design softwareMolecular Design softwareMolecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related...
- Molecular editorMolecule editorA molecule editor is a computer program for creating and modifying representations of chemical structures.Molecule editors can manipulate chemical structure representations in either two- or three-dimensions. Two-Dimensional editors generate output used as illustrations or for querying chemical...
- Software for Molecular Mechanics modeling
- Software including Monte Carlo molecular modeling
- Quantum chemistry composite methodsQuantum chemistry composite methodsQuantum chemistry composite methods are computational chemistry methods that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set with methods that employ lower levels of theory with larger basis sets...
- Quantum Chemistry Software