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l123 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl123
nameIntrinsic Reaction Coordinate module
repeat*
pattern\s*IRC-IRC-IRC.*
offset1
endPattern\s*IRC-IRC-IRC.*
endOffset1
xml:basel123.xml

Comment

 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 ------------------------------------------------------------------------
 INPUT DATA FOR L123
 ------------------------------------------------------------------------
 GENERAL PARAMETERS:
 Follow reaction path in both directions.
 Maximum points per path      =  10
 Step size                    =   0.100 bohr
 Integration scheme           = HPC                                 
    Redo corrector integration= Yes                                 
    DWI Weight Power          =  2
    DWI will use Hessian update vectors when possible.
    Max correction cycles     = 300
 Initial Hessian              = ReadFC from chk
 Hessian evaluation           = All updating
 Hessian updating method      = Bofill
 ------------------------------------------------------------------------
...
 
 Point Number:   0          Path Number:   1
 Calculating another point on the path.
 Point Number  1 in FORWARD path direction.
 Using LQA Reaction Path Following.
 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC

Template definition

xml
<templateList>  <xi:include href="l123/l123.setup.xml" />  <xi:include href="l123/l123.step.xml" />  <xi:include href="l123/l123.summary.xml" />
  </templateList>
<transform process="addChild" xpath=".//cml:module[@cmlx:templateRef='l123.step']" elementName="cml:scalar" id="l123.direction" />
<transform process="setValue" xpath=".//cml:scalar[@id='l123.direction']" value="forward" />