ricc2

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id ricc2
name ricc2 parameters
pattern \s*={20,}$s*$s*$s*restrict edsclosedsshellscalculation.*
endPattern \s*={20,}
endOffset 1
repeat *
xml:base ricc2/ricc2.xml

Input.

=========================================================================


  restricted closed shell calculation for the wavefunction models:
            MP2        - Second Order Moeller Plesset PT
            CCSD       - Full CC Singles and Doubles
            CCSD(T)    - CC Singles and Doubles With Pert. Triples Corr.


  global parameters for ricc2 program:

     hard restart (reuse of interm.) :  disabled
     soft restart (reuse of vectors) :  disabled
     threshold for vector function   :  0.100000E-05
     convergence threshold energy    :  0.100000E-06
     linear dependence threshold     :  0.200000E-14
     global print level              :      1
     maximum number of iterations    :    30
     maximum number DIIS vectors     :    10
     max. dim. of reduced space      :   100
     core memory limit (MB)          :  2000
     disk space limit (MB)           :   none


  MP2 energy only: Energy will be calculated directly from T2 amplitudes!


  CCSD(T) energy only: Energy will be calculated directly from T3 amplitudes!


=========================================================================

Output text.

<comment class="example.output" id="title">
        <module cmlx:templateRef="ricc2">
            <array dataType="xsd:string" dictRef="cc:method" size="3">MP2 CCSD CCSD(T)</array>
         </module>
    </comment>

Template definition.

<record repeat="4" />
<record repeat="*" makeArray="false">{A,cc:method}-.*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />