|
|
|
 Druckansicht
Spartan Student Edition Win/Mac
The Spartan Computational Methods. Spartan Student Edition for Windows/Mac provides a targeted set of computational methods in order to address the needs of educators and students. All methods are easily accessed via Spartan's seamless graphical interface.
|
| Computational Methods
|
| Molecular Mechanics |
Molecular mechanics is presently the only practical method for calculations on very large molecules. Molecular mechanics models may be applied to molecules containing up to 1,000 atoms. MMFF94 has been specifically parameterized to reproduce geometries and conformations of organic molecules and biopolymers. |
| 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. The semi-empirical method included in the Student Version, PM3, has proven to be a reliable tool for geometry calculations on transition metal inorganic and organometallic compounds. Semi-empirical models are applicable to molecules containing up to 50 atoms. PM3 parameters for most transition metals are now available. |
| Hartree-Fock
Molecular Orbital |
Hartree-Fock models are ideal for structure, energy and property calculations, in particular for organic molecules. They are applicable to molecules containing up to 30 atoms. Two extensive basis sets are included: 3-21G and 6-31G*. |
Die detaillierte Aufstellung der Features sind im Versionsvergleich aufgelistet.
Bei Fragen kontaktieren Sie unsere Chemie & Life Science Abteiung per E-Mail oder telefonisch unter 06172-5905-21 oder-30.
Zurück zum Seitenanfang
|
|
| |
 |
Kontakt |
 |
| Tel.: 06172-5905-21 |
 |
| |
|
Events |
|
|
