adf

Table of Contents

program.header
model.parameters
parameters
fragment.files
solvation
adf.runtype
geometry
symmetry
adf.build
adf.technical
adf.computation
scf
geometry.cycle
adf.results
orbital.energies
orbital.energies.spin
fit.test
mulliken
multipole
quadrupole.moment
s2
bonding.energy
sfo.population
excitation.energy
adf.frequencyanalysis
zeropoint
vibrations
intensities
thermochemistry

Table 13. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idadf
nameADF module
pattern\s+\*\s+\|\s+A\sD\sF\s+\|\s+\*.*
endPattern\s*A\s+D\s+F\s+E\s+X\s+I\s+T\s*
offset-10
endOffset1
repeat*
xml:baseadf/adf.xml


Comment. 

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2007.01   August 20, 2007     *
 *  -------------------------------------                                      *
 *                                               Build 200708201257            *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     A D F     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  http://www.scm.com                 *
 *   E-mail:  support@scm.com   info@scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
 *                                                                             *
 ****************************  pentium_linux_ifc  ******************************
 
 ADF 2007.01  RunTime: Oct17-2008 16:16:48
 Oxygen (TZP, 1s frozen)
...

(INIT)
...
 
                                      ************************************
                                      *  R U N   T Y P E : SINGLE POINT  *
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...
                                      *********************************************
                                      *  R U N   T Y P E : GEOMETRY OPTIMIZATION  *
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                                      *  B U I L D : (Fragments, Functions)  *
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                                      *  T E C H N I C A L  *
                                      ***********************
...
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                                      *  C O M P U T A T I O N  *
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                                      *  R E S U L T S  *
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...                                      
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                                      *  F R E Q U E N C Y    A N A L Y S I S  *
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                             A D F   E X I T