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ADF: Amsterdam Density Functional package (Read 4557 times)
Gerrit-Jan Linker
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Posts: 75
ADF: Amsterdam Density Functional package
07.02.08 at 14:41:36
 
ADF: Amsterdam Density Functional package
 
The Amsterdam Density Functional (ADF) package is software for first-principles electronic structure calculations. ADF is based on Density Functional Theory (DFT).  
 
See also:
ADF home
http://www.scm.com
ADF documentation
http://www.scm.com/Doc/Doc2007.01/Welcome.html
 
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Gerrit-Jan Linker
Linker IT Software
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Gerrit-Jan Linker
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Posts: 75
ADF test calculations
Reply #1 - 12.04.09 at 17:55:17
 
ADF test calculations
 
To obtain a simpel job for the ADF program I have done some test runs with a job file I copied from someone. I removed all input that did not seem to be required and as a system I chose C (the carbon atom) and CH4.
 
The carbon atom job file:



#
! /bin/bash
 
$ADFBIN/adf << eor
Title Test calculation on the C atom
 
Basis
 type DZ
 core SMALL
End
 
 
ATOMS
C       -0.304700549    -1.859540668     0.062652384
END
eor


 
The CH4 job file:


[tt]
#
! /bin/bash
 
$ADFBIN/adf << eor
Title Test calculation on the CH4
 
Basis
 type DZ
 core SMALL
End
 
 
ATOMS
H       0.374354      -1.038454      -1.038555
H      -0.605453       0.418796      -0.830152
H       0.833254       0.170474       0.167700
H      -0.602158      -0.830811       0.421026
C       0.000029      -0.319990      -0.320002
END
eor
 


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« Last Edit: 12.04.09 at 18:01:07 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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Gerrit-Jan Linker
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Posts: 75
ADF keywords
Reply #2 - 28.05.09 at 14:16:48
 
ADF keywords
 
A list of ADF keywords:
 

  • Specify the basissets

    • Minimal input. DZ basis is assumed and a large core
      Basis
      End

    • Specify basisset  
      bastype = {DZ|DZP|TZ2P|QZ4P...}
      See directory $ADFRESOURCES
      Note: Basisset is case sensitive! Usually upper case
    • Specify core : the type of frozen core to use
      Default is Large
      coretype = {None|Small|Medium|Large}
    • Basis
       type bastype  
       core coretype
      End

       
       

  • To set the charge to -1
    CHARGE -1  
     
  • To perform a geometry optimisation
    GEOMETRY
      Optim
    End
     
  • Specify the density functional
    XC
      LDA SCF VWN

    SCF denotes that LDA should be used self consistently
    VWN denotes the parameterization of electron gas data given by Vosko, Wilk and Nusair

 
Comments are started with a ! mark.
 
For the full list see:
http://www.scm.com/Doc/Doc2007.01/ADF/ADFUsersGuide/page32.html
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« Last Edit: 04.06.09 at 11:00:37 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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