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HyperChem (Read 4339 times)
Gerrit-Jan Linker
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HyperChem
19.01.08 at 17:24:27
 
HyperChem
 
HyperChem is a sophisticated molecular modeling program. Computational methods that are available in HyperChem include molecular mechanics, molecular dynamics, and semi-empirical and ab-initio molecular orbital methods, as well as density functional theory.
 
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Gerrit-Jan Linker
Linker IT Software
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Gerrit-Jan Linker
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Posts: 75
Re: HyperChem
Reply #1 - 28.02.08 at 07:46:33
 
Ab initio SCF calculations
 
To undertake an ab initio calculation you must select the calculation method to ab initio.
 
Then select a basis set. Several choices of basis sets are offered from minimal to quite elaborate. Also the possibility to add extra functions is present. Select a basis set e.g. a minimal basis set.
 
From the calculations menu select the single point calculation. From the orbitals option in the calculations menu you can see the electron energies and orbitals when the calculation is finished.
 
You can specify whether a RHF (Restricted Hartree Fock) or UHF (Unrestricted Hartree Fock) calculation should be performed. When calculating open shell systems UHF has to be chosen and then also the spin multiplicity needs to be entered.
 
See also:
RHF and UHF wave functions  
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1203507996
 
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Gerrit-Jan Linker
Linker IT Software
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Gerrit-Jan Linker
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Posts: 75
Re: HyperChem
Reply #2 - 19.01.08 at 17:26:45
 
Drawing molecules in HyperChem
 
Click on the draw button to start drawing molecules. With a button you can select C, N or O atoms and with a right mouse click you can draw them on the screen. Dragging with the left mouse key kept pressed you can draw bonds.  
 
To change the default atom that is being drawn using the menu Build - Default element. By clicking on an existing atom you change its type to the default element.
 
Right clicking a bond will delete it and left clicking a bond will make it double. Right clicking a double bond will make it a single bond.
 
Using the Drawing tool, you can draw a two-dimensional BD) rep-  
resentation of a molecule, and then use the Model Builder to gen-  
erate a three-dimensional CD) structure.
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« Last Edit: 20.02.08 at 12:15:30 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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