ricc2

Turbomole log

Table 453. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idricc2
namericc2 parameters
pattern\s*={20,}$\s*$\s*$\s*restricted\sclosed\sshell\scalculation.*
endPattern\s*={20,}
endOffset1
repeat*
xml:basericc2/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>