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Программы Wavefunction Spartan 10 v1.1.0 Mac OS X
Дата: 26-12-2011, 10:50
Wavefunction Spartan 10 v1.1.0 Mac OS X
Wavefunction Spartan 10 v1.1.0 Mac OS X | 586 MB

Spartan from Wavefunction is a general purpose modelling tool that uses modern computational methods to provide researchers with quantitative data on a molecular structure, energy, reactivity, selectivity and a wide range of molecular properties. With a single GUI (graphical user interface)/computational engine Spartan provides users with a molecular modelling tool which is both comprehensive and user friendly. With unsurpassed visualisation and a wide range of well documented computational methods in a single user-friendly software tool, Spartan delivers the full power of molecular modelling to chemists everywhere

Molecular Modelling and Visualisation

Spartan combines a powerful set of molecular modelling and calculation tools within one graphical user interface. With this single, integrated, easy-to-use GUI one can easily build/import and augment molecules and systems, run molecular mechanics and quantum chemical calculations, and analyse results with Spartan graphics, property dialogs, integrated spreadsheets, data and spectra plots, and text output.

Surface Visualisation
Molecular surfaces can be calculated from a wide range of in built quantum chemistry methods. This provides essential connections between important chemical observables - structure, stability, reactivity and selectivity - and energy. Spartan has the ability to calculate surface properties for various molecules. This can aid in calculations of molecular equilibrium and transition-state geometry as well as thermodynamic and kinetic information as a follow on from interpretation of surfaces.

ChemDraw Integration
Spartan can use ChemDraw as a 2D Molecular model builder for generating initial models within Spartan. Spartan's advanced visualisation and calculation feature set can further develop these models using cutting edge Quantum Chemistry techniques. Spartan integration with CambridgeSoft Chemdraw.

Database Access
Spartan includes access to a number of highly useful molecular modelling and structure databases, including: The Spartan Molecular Database, Spartan Reaction Database, Cambridge Structural Database (Licence Separately), NIST IR and NMR experimental database, University of Cologne NMR database and Protein Data Bank (via the internet).

Spartan Databases

PDB (Protein Data Bank) Database
Spartan provides a link to the PDB (Protein Data Bank). Users can retrieve (based on PDB ID) entries from RCSB PDB (provided your computer has current internet connectivity). The Protein Data Bank includes more than 30,000 x-ray crystal and NMR structures of proteins and nucleic acids.

Spartan Molecular Database (SMD)
Spartan Molecular Database (SMD) of calculated structures and properties:

Exact and substructure search of over 140,000 molecules
Name, Formula, Weight and isomer searching
Includes over 40,000 IR spectra, over 20,000 NMR spectra and 2000 UV/vis spectra
With over 1200 molecules bound to proteins/nucleotides from PDB (Protein Data Bank)

Spartan Reaction Database
Spartan offers the Spartan Reaction Database which has a substructure search of over 1500 organic and organometallic reactions with details on molecules transition states and IR spectra. Also for provides initial structure guesses for transition state geometry calculations.

Cambridge Structural Database (CSD)
Accesses the Cambridge Structural Database (CSD)* of over 300,000 experimental X-ray crystal structures for organic and organometallic molecules, together with their literature references. Spartan optionally adds hydrogens and refines hydrogen positions.

* Access to the Cambridge Structural Database (CSD) must be licensed separately.

NIST Experimental Database
If your computer has internet connectivity, Spartan* can retieve and plot experimental IR Spectra (~ 14,000 molecules) and UV/Vis spectra(~ 1,500) from the NIST experimental IR spectra database and NIST experimental UV/vis spectra database
University of Cologne NMR database

If your computer has internet connectivity, Spartan* can retieve and plot experimental NMR Chemical Shifts (~ 15,000 molecules) from the University of Cologne NMR database.

* Access to the university of Cologne NMR database is only avaiable in Spartan

Intuitive Controls for Rapid Molecular Modelling:

Organic: Accesses a builder for common organic fragments (e.g., "sp3 carbon"), functional groups and rings for easy construction of organic molecules.
Inorganic: Extends building throughout the entire Periodic Table. Includes groups, rings and a library of common ligands.
Peptide: Accesses a builder with amino acids for construction of polypeptides as helices, sheets or in user-defined conformations.
Nucleotide: Accesses a builder of nucleotide bases for construction of single or double stranded DNA or RNA as A or B helices or in user-defined conformations.
Substituent: A new builder for generating groups of substituted molecules.
2D Building: New seamless access to 2-D building via ChemDraw (must licensed separately from CambridgeSoft).
Custom: Access an included (and customizable) library of additional functional groups, rings and ligands.
Clipboard: Access to any molecule or molecular fragment which has previously been constructed.
Import: Spartan, SYBYL MOL and MOL2, PDB, MacroModel, smiles, XYZ, SDF, TGF, SKC, CIF, and CDX files.
Export: Spartan, SYBYL MOL and MOL2, PDB, MacroModel, smiles, and XYZ molecule files, graphics as JPG, PNG, and BMP files, animations as AVI files.

Quantum Chemistry

Using modern computational methods Spartan can calculate many molecular properties. The Spartan philosophy has been to focus and highlight a well established list of 'standard' computational methods and to rigorously document performance of these methods against experimental data.

Calculation Overview
The full Spartan calculations list provides a useful summary of the many computational methods and sub-options that Spartan incorporates. Inside Spartan these methods are easy to select and apply.

Semi Empirical Molecular orbital
Semi-empirical models are the simplest of the quantum chemical schemes, and are useful for equilibrium and transition-state structure calculations. PM3, in particular, has proven to be a reliable tool for geometry calculations on transition metal inorganic and organometallic compounds.

Hartree Fock
In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground-state wavefunction and ground-state energy of a quantum many-body system. The Hartree Fock method is also called, especially in the older literature, the self-consistent field method (SCF).

The Hartree Fock method is typically used to solve the time-independent Schrodinger equation for a multi-electron atom or molecule as described in the Born-Oppenheimer approximation. Since there are no known solutions for many-electron systems (hydrogenic atoms and the diatomic hydrogen cation being notable one-electron exceptions), the problem is solved numerically. Due to the nonlinearities introduced by the Hartree Fock approximation, the equations are solved using a nonlinear method such as iteration, which gives rise to the name "self-consistent field method". Hartree-Fock models are useful for predicting structure, energy and property calculations, in particular for organic molecules.

Density Functional Theory
Density functional theory models typically provide results of a quality comparable to conventional correlated models such as MP2, but at a cost only slightly greater than that of Hartree-Fock models. As such, they are particularly useful for high-quality structure, energy and property calculations, including calculations on transition-metal inorganic and organometallic compounds. Local density models and BP, BLYP, EDF1, EDF2, and B3LYP models are supported with the same basis sets and pseudopotentials as available for Hartree-Fock models.

MP2 is perhaps the simplest model to take reasonable account of electron correlation, and generally provides accurate descriptions of equilibrium structure, conformation and energetics of a variety of chemical reactions, including reactions where chemical bonds are broken. MP methods are supported for the same basis sets and pseudopotentials available for Hartree-Fock and density functional models. New in Spartan is the RI-MP2 model, providing nearly identical results to MP2 but with significant performance improvements: energy calculations an order of magnitude faster and structure calculations a factor of 3 times faster than conventional MP2. MP3 and MP4 models are available for single-point energy calculations only, as is a fast localized orbital variant of MP2. The same basis sets and pseudopotentials supported for Hartree-Fock are available.

Excited-State Methods
Calculations on excited states may be performed using CIS, CIS(D), and TDDFT models in addition to the entire range of density functional models. The same basis sets and pseudopotentials supported for ground-state calculations are available.

Advanced Correlated
A number of high-order correlated models are available for energy calculations only. These include CCSD, CCSD(T), OD, OD(T), QCISD, QCISD(T), QCCD, and QCCD(T) models, with the same basis sets and pseudopotentials available for Hartree-Fock, density functional and Mшller-Plesset calculations.

Thermochemical Recipes
Several recipes for obtaining highly accurate heats of formation are available, including the new T1 recipe that provides results within 3 kJ/mol of the (also available) G3(MP2) approach, but with performance several orders of magnitude faster than G3(MP2). Additional recipes include G2, G3.

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Wavefunction Spartan 10 v1.1.0 Mac OS X




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