ricc2 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | ricc2 |
| name | ricc2 parameters |
| pattern | \s*={20,}$\s*$\s*$\s*restricted\sclosed\sshell\scalculation.* |
| 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 ​
xml
<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 ​
xml
<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]" />